2011/06/29

[GAMESS] methyl cyclohexanecarboxylate (シクロヘキサンカルボン酸メチル)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of methyl cyclohexanecarboxylate (シクロヘキサンカルボン酸メチル) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -6.2389743573 4.0026153257 -0.8129107143
O 8.0 -4.8819225336 4.0573418218 -0.6913353794
C 6.0 -4.1785116540 3.7356105748 -1.8921439858
H 1.0 -4.4217814917 2.7203344343 -2.2206051874
H 1.0 -3.1068506844 3.7823889147 -1.6796538296
H 1.0 -4.4087889483 4.4636893071 -2.6759938832
O 8.0 -6.8396121943 3.7169805632 -1.8394220077
C 6.0 -6.8899430551 4.3687338317 0.5088408293
C 6.0 -6.9247600442 5.8917936210 0.6635368109
C 6.0 -7.6301466189 6.3117400598 1.9507871123
H 1.0 -7.4371116842 6.3424936961 -0.1965754108
H 1.0 -5.9050592893 6.2957073619 0.6597605759
C 6.0 -9.0265330040 5.7053969255 2.0546459327
H 1.0 -7.6990292116 7.4046311794 1.9933112567
H 1.0 -7.0307362299 5.9958479704 2.8134359641
C 6.0 -8.9931057795 4.1874317589 1.9031218918
H 1.0 -9.6694113142 6.1354022404 1.2767838566
H 1.0 -9.4725338572 5.9699321563 3.0200334388
C 6.0 -8.2980799643 3.7693125140 0.6099058783
H 1.0 -6.2828933162 3.9293424157 1.3118907175
H 1.0 -8.2431855154 2.6750192040 0.5590975474
H 1.0 -8.9085349476 4.0889924004 -0.2446498023
H 1.0 -10.0154038745 3.7929657733 1.9164176314
H 1.0 -8.4686095977 3.7457035330 2.7592342618
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-7.95 eV):

methyl_cyclohexanecarboxylate_homo-1.png

HOMO (-7.05 eV):

methyl_cyclohexanecarboxylate_homo.png

LUMO (+0.54 eV):

methyl_cyclohexanecarboxylate_lumo.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:

2011/06/27

[GAMESS] methyl cyclobutanecarboxylate (シクロブタンカルボン酸メチル)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of methyl cyclobutanecarboxylate (シクロブタンカルボン酸メチル) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -6.0880958698 3.5297355723 0.2888892475
O 8.0 -4.8852123529 4.0891221662 -0.0438266702
C 6.0 -3.7491272407 3.2993138288 0.3119584331
H 1.0 -3.7580621280 2.3505074028 -0.2332604509
H 1.0 -3.7225941651 3.1277297018 1.3925884268
H 1.0 -2.8500095525 3.8533604961 0.0284447257
O 8.0 -6.1874453763 2.4340469886 0.8389824228
C 6.0 -7.2796052193 4.4368197245 -0.1198719074
C 6.0 -7.1411392056 5.9765723028 0.0415380038
C 6.0 -8.4686359481 4.5346932710 0.8762779322
H 1.0 -7.6135566782 4.1570367361 -1.1283497655
C 6.0 -7.8458118320 5.8397991255 1.4028811598
H 1.0 -7.1563579651 5.6915062508 2.2423823040
H 1.0 -8.5498945305 6.6352893136 1.6567004513
H 1.0 -8.5593530424 3.7310837102 1.6113165004
H 1.0 -9.4398577491 4.6736388444 0.3860650795
H 1.0 -7.7173744520 6.5454393336 -0.6985761612
H 1.0 -6.1288586896 6.3854646866 0.0809608815
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.00 eV):

methyl_cyclobutanecarboxylate_homo-1.png

HOMO (-7.13 eV):

methyl_cyclobutanecarboxylate_homo.png

LUMO (+0.44 eV):

methyl_cyclobutanecarboxylate_lumo.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:

2011/06/24

[GAMESS] methyl chloroformate (クロロギ酸メチル)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of methyl chloroformate (クロロギ酸メチル) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -5.9332598134 3.3477229451 0.1554090097
O 8.0 -4.8141191772 4.1328074529 0.0941916777
C 6.0 -3.5846384952 3.4065238581 0.0838347621
H 1.0 -3.5379071835 2.7392715848 -0.7820187317
H 1.0 -3.4639753618 2.8457750579 1.0155489473
H 1.0 -2.7663659952 4.1284327757 0.0067288358
O 8.0 -5.8758021205 2.1227087882 0.1976013096
Cl 17.0 -7.4088768468 4.2693242878 0.1666315025
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.87 eV):

methyl_chloroformate_homo-1.png

HOMO (-8.22 eV):

methyl_chloroformate_homo.png

LUMO (-0.16 eV):

methyl_chloroformate_lumo.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:

[GAMESS] methyl butyrate (酪酸メチル)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of methyl butyrate (酪酸メチル) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -6.1921224996 2.9444900249 0.4207304916
O 8.0 -5.6830985186 2.9217418252 1.6822705132
C 6.0 -4.6736444010 1.9325069927 1.8860179571
H 1.0 -3.7925962653 2.1575494600 1.2771295240
H 1.0 -5.0588511325 0.9334299762 1.6581539719
H 1.0 -4.3830629401 1.9574702480 2.9399023651
O 8.0 -5.8187939706 2.2270237215 -0.4986318295
C 6.0 -7.2302420038 4.0296464868 0.2629576146
C 6.0 -8.2100119981 4.0973595515 1.4314576012
H 1.0 -7.6855013644 4.3975365318 2.3462882928
H 1.0 -8.6361583840 3.1052036497 1.6219747799
C 6.0 -9.3323729738 5.0862508610 1.1607237829
H 1.0 -7.7828306501 3.8203115608 -0.6609287445
H 1.0 -6.7094672616 4.9845464865 0.1328077682
H 1.0 -8.9358090056 6.0912851010 0.9845476314
H 1.0 -10.0107036292 5.1338431802 2.0183379283
H 1.0 -9.9151576392 4.7875558644 0.2835230492
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.03 eV):

methyl_butyrate_homo-1.png

HOMO (-7.10 eV):

methyl_butyrate_homo.png

LUMO (+0.49 eV):

methyl_butyrate_lumo.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:

2011/06/21

[GAMESS] methyl hexanoate (ヘキサン酸メチル)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of methyl hexanoate (ヘキサン酸メチル) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -6.0854748643 2.8668526484 0.3989331519
O 8.0 -5.4999318338 2.9197401499 1.6265799499
C 6.0 -4.5177351343 1.9071112396 1.8468886207
H 1.0 -3.6713385868 2.0437387631 1.1666795373
H 1.0 -4.9555116608 0.9108420268 1.7274139469
H 1.0 -4.1564164677 2.0036902134 2.8744294026
O 8.0 -5.8035662194 2.0633297675 -0.4803838393
C 6.0 -7.0925500115 3.9774837062 0.2291436115
C 6.0 -8.1141387738 4.0178016761 1.3629922438
H 1.0 -7.6121259436 4.2602373947 2.3077121317
H 1.0 -8.5632020871 3.0250684184 1.4917070934
C 6.0 -9.2087740686 5.0498559468 1.0889637835
H 1.0 -7.6080874358 3.8121121193 -0.7245255036
H 1.0 -6.5500722748 4.9260174482 0.1501871916
H 1.0 -8.7545876470 6.0369403558 0.9389303843
C 6.0 -10.2103063638 5.1175884939 2.2415882458
H 1.0 -9.7331381957 4.7909302538 0.1609909810
C 6.0 -11.3090403538 6.1316586317 1.9661396305
H 1.0 -9.6926285816 5.3915417438 3.1682959328
H 1.0 -10.6623868418 4.1318701092 2.4016201901
H 1.0 -10.8921755293 7.1342943951 1.8273094812
H 1.0 -12.0100587787 6.1684259976 2.8058515485
H 1.0 -11.8714856370 5.8653050728 1.0655469793
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.00 eV):

methyl_hexanoate_homo-1.png

HOMO (-7.07 eV):

methyl_hexanoate_homo.png

LUMO (+0.49 eV):

methyl_hexanoate_lumo.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:

2011/06/20

[GAMESS] methyl formate (ギ酸メチル)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of methyl formate (ギ酸メチル) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -6.0902208712 3.5010102460 0.2133050568
O 8.0 -4.9773559345 4.2457796960 0.0022361062
C 6.0 -3.7645288571 3.4920146642 0.0310537326
H 1.0 -3.7327043392 2.7935209832 -0.8107999488
H 1.0 -3.6602534270 2.9591327411 0.9815234863
H 1.0 -2.9289289142 4.1908071565 -0.0654461243
O 8.0 -6.1359195074 2.2984023405 0.4148217035
H 1.0 -6.9730885721 4.1582089306 0.1742980883
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.33 eV):

methyl_formate_homo-1.png

HOMO (-7.62 eV):

methyl_formate_homo.png

LUMO (+0.25 eV):

methyl_formate_lumo.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:

2011/06/16

[GAMESS] methyl cyclopentanecarboxylate (シクロペンタンカルボン酸メチル)

GAMESS calculation results - kyoroski
http://www8.ocn.ne.jp/~ymakioka/

[GAMESS] GAMESSでかんたん(?)分子軌道計算…その1：インストールから計算実行まで。ただしMac版。
http://kyoroski.blogspot.com/2010/08/gamess-gamess1mac.html

DFT-geometrical optimization of methyl cyclopentanecarboxylate (シクロペンタンカルボン酸メチル) was performed at the B3LYP/6-31G(d) level. Then energy levels were calculated at the same level.

Content of the input file from here -----
! DFT, B3LYP/6-31G(d), optimization
$CONTRL DFTTYP=B3LYP SCFTYP=RHF RUNTYP=OPTIMIZE $END
$SYSTEM TIMLIM=600000 MEMORY=80000000 $END
$STATPT OPTTOL=0.0001 NSTEP=100 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -6.2722151237 3.6454314715 0.3169894230
O 8.0 -5.0551015332 4.0701993072 -0.1272414403
C 6.0 -3.9737866481 3.2013917282 0.2109599618
H 1.0 -4.0726026762 2.2488327695 -0.3182410156
H 1.0 -3.9277820930 3.0424624301 1.2932723208
H 1.0 -3.0432733688 3.6809176536 -0.1051191161
O 8.0 -6.4653764022 2.5864770151 0.8988694622
C 6.0 -7.3588522515 4.6387352096 -0.0739240278
C 6.0 -7.0124991185 6.0791218703 0.2993351555
C 6.0 -8.6641031966 4.4001345264 0.6913883426
H 1.0 -7.5177303785 4.5274208316 -1.1524880039
C 6.0 -7.3518735440 6.1541668591 1.7802758632
H 1.0 -7.6513323695 6.7719612697 -0.2621184320
H 1.0 -5.9718813987 6.3576028497 0.1106408024
C 6.0 -8.5908598950 5.2806341397 1.9416050043
H 1.0 -8.5237059627 4.6779338670 2.8534725297
H 1.0 -9.4938698321 5.8960871476 2.0216671934
H 1.0 -7.5222951989 7.1816749144 2.1149814384
H 1.0 -6.5279901149 5.7429630148 2.3759112257
H 1.0 -8.8422807727 3.3518920914 0.9506768843
H 1.0 -9.5123487548 4.7263197902 0.0766309096
$END
to here -----

Results of geometrical optimization...
HOMO-1 (-8.00 eV):

methyl_cyclopentanecarboxylate_homo-1.png

HOMO (-7.13 eV):

methyl_cyclopentanecarboxylate_homo.png

LUMO (+0.52 eV):

methyl_cyclopentanecarboxylate_lumo.png

Molecule modeling: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
Geometry optimization and energy calculation: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
Structure display: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/
投稿者 時刻: 0 件のコメント:
登録: 投稿 (Atom)