[GAMESS] 1-oxo-1-phosphacyclooctane (1-オキソ-1-ホスファシクロオクタン)

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 1-oxo-1-phosphacyclooctane (1-オキソ-1-ホスファシクロオクタン) 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
P 15.0 -4.3004217771 2.0576465779 0.4744364412
C 6.0 -5.8714447087 1.2841511534 0.9492689278
C 6.0 -3.5918859262 0.9960915097 -0.8057416050
O 8.0 -4.6199390706 3.3884664148 -0.1678541272
C 6.0 -3.1116777635 -0.3745611100 -0.3620006368
H 1.0 -2.7178440201 1.5414240073 -1.1835329164
H 1.0 -4.2768939332 0.9236103090 -1.6546353318
C 6.0 -6.7201351112 0.6965293811 -0.1696543824
H 1.0 -6.4421399048 2.0903947069 1.4276645144
H 1.0 -5.6894854389 0.5562657363 1.7446447144
C 6.0 -6.6879916859 -0.8328752578 -0.2485262203
H 1.0 -6.4673184070 1.1402665139 -1.1371851348
H 1.0 -7.7636212535 0.9751797411 0.0287601546
C 6.0 -4.1866226492 -1.3438861483 0.1279430661
H 1.0 -2.3677024712 -0.2535181683 0.4347684897
H 1.0 -2.5881074314 -0.8398440238 -1.2066562718
C 6.0 -5.4055715028 -1.4728321990 -0.7876741822
H 1.0 -5.1939819512 -1.1140257965 -1.8003786373
H 1.0 -5.6176301031 -2.5451513463 -0.8983297550
H 1.0 -4.4792077853 -1.1038353853 1.1534515113
H 1.0 -3.7099322661 -2.3312679415 0.1978478138
H 1.0 -6.9244517891 -1.2577456334 0.7348825310
H 1.0 -7.5068350352 -1.1420949474 -0.9119032829
H 1.0 -3.4423746748 2.0837032139 1.5940609990
$END
to here -----

Results of geometrical optimization...
HOMO (-6.69 eV):



LUMO (+1.55 eV):



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/