[GAMESS] 1-oxo-1-phosphacyclohexane (1-オキソ-1-ホスファシクロヘキサン)

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-phosphacyclohexane (1-オキソ-1-ホスファシクロヘキサン) 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
C 6.0 -3.3746552535 3.3870876186 -3.1878005588
C 6.0 -2.9454427268 4.2334936490 -1.9871112640
C 6.0 -1.6000254662 3.7949927151 -1.4250465060
H 1.0 -3.7083736693 4.1599813188 -1.2026766340
H 1.0 -2.8876487351 5.2850826090 -2.2886891818
C 6.0 -3.5314889664 1.8999095070 -2.8622459630
H 1.0 -2.6468148130 3.5089152993 -4.0000678549
H 1.0 -4.3316322665 3.7681109654 -3.5629625315
C 6.0 -2.2320404712 1.2783650241 -2.3688257251
H 1.0 -3.8713562011 1.3680467326 -3.7576458632
H 1.0 -4.3065479299 1.7781044707 -2.0959219406
P 15.0 -1.6521463417 2.0742192414 -0.8404831038
H 1.0 -1.4529765583 1.3662021333 -3.1342671560
H 1.0 -2.3811069783 0.2137019669 -2.1634808299
H 1.0 -1.3213518342 4.4335529483 -0.5809632112
H 1.0 -0.8194735607 3.8887548774 -2.1882659400
O 8.0 -0.2434292145 1.6136163867 -0.5556330766
H 1.0 -2.6237837524 1.9379851448 0.1734615824
$END
to here -----

Results of geometrical optimization...
HOMO (-6.78 eV):



LUMO (+1.47 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/