%chk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization azaconazole CONF12 octanol

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Cl  -0.4224520859   0.0452500639  -2.8106231210
Cl  -4.4668108257   0.8640270889   0.5622658392
O    1.6843891657  -1.6456440129   0.8157904773
O    1.3275583295  -1.8842242508  -1.3968540474
N    2.0904383413   1.1209324887   0.5631868432
N    1.2025182876   2.1285977561   0.6030557981
N    2.3444374074   2.0282913877   2.4501614703
C    1.2114478029  -0.9946221615  -0.3288575842
C    2.1372123540   0.2164778397  -0.5675183616
C   -0.2380787461  -0.5618131720  -0.1492690097
C    1.8630358536  -3.0240114343   0.5072919354
C    2.1320113310  -2.9808893131  -0.9789208633
C   -1.0231035093  -0.0681031699  -1.1904649610
C   -0.8102429991  -0.5973189177   1.1183779227
C   -2.3227308185   0.3676778646  -0.9827937125
C   -2.1048626073  -0.1673276877   1.3542386363
C    2.7823975885   1.0446274646   1.6776498063
C   -2.8515949555   0.3154180745   0.2951041850
C    1.3731430042   2.6770306348   1.7614107547
H    1.8545024852   0.7842623047  -1.4504389664
H    3.1649057946  -0.1243243544  -0.6918393371
H    0.9613239144  -3.5960663464   0.7458700859
H    2.6962759909  -3.4106658665   1.0923457181
H    3.1888464308  -2.8016382803  -1.2007801890
H    1.8066714752  -3.8750438035  -1.5093026449
H   -0.2364106855  -0.9695617025   1.9548438315
H   -2.9099488893   0.7445773309  -1.8090553978
H   -2.5168276543  -0.2092532267   2.3529663402
H    3.5580608425   0.3342976408   1.9109006889
H    0.8324471346   3.5285687389   2.1390671100
H    2.6848605910   2.2522585727   3.3789900154

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx

Wavefunction azaconazole CONF12 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10)

Electronic spectrum azaconazole CONF12 octanol

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--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read

Single Point azaconazole CONF12 octanol

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