[GAMESS] phenylboronic acid

GAMESS calculation results - kyoroski

フェニルボロン酸のHOMO近辺の準位の軌道。
DFT, B3LYP/6-31G(d)で構造最適化＆計算。

ここから入力ファイルの中身-----
! 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=50 PROJCT=.FALSE. $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$GUESS GUESS=HUCKEL $END
$SCF DIRSCF =.TRUE. $END

$DATA

C1
C 6.0 -2.5625970658 3.3147463835 -0.1454070662
C 6.0 -3.7456893585 2.5708690484 -0.1170379248
C 6.0 -3.6937860992 1.1852760637 0.0170375393
C 6.0 -2.4622798855 0.5466109492 0.1307198813
C 6.0 -1.2815523043 1.2947970162 0.1126205991
C 6.0 -1.3123341957 2.6906894136 -0.0303543757
H 1.0 -2.6232867339 4.3942717515 -0.2612283876
H 1.0 -4.7042974037 3.0745651006 -0.2042388549
H 1.0 -2.4161479958 -0.5347246355 0.2323203332
H 1.0 -4.6125031533 0.6049235861 0.0313578119
B 5.0 -0.1147502757 3.4435507905 -0.0737254603
H 1.0 -0.3304907405 0.7777424570 0.2057746408
O 8.0 1.1046652610 2.8693196732 0.2300112330
O 8.0 -0.1339551539 4.8225504949 -0.1633040125
H 1.0 -0.0424539694 5.0777074598 0.7712696722
H 1.0 1.4833338940 2.7443175590 -0.6579895855
$END
ここまで-----

最適化構造。
↓HOMO (-6.07 eV)。



↓LUMO (-0.41 eV)。



モデリング: Avogadro
http://avogadro.openmolecules.net/wiki/Main_Page
軌道計算: GAMESS-US
http://www.msg.chem.iastate.edu/gamess/
軌道表示: MacMolPlt
http://www.scl.ameslab.gov/MacMolPlt/