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

Optimization azaconazole CONF10 octanol

1 1
Cl  -0.8406399151  -1.1497896269   2.4370667474
Cl  -3.9829145092   2.2446253936  -0.2106900069
O    0.5717858098  -2.6395350230   0.2833353490
O    1.3384850786  -1.5171631968  -1.5131432691
N    2.3149834743   0.5953852422   0.2171506605
N    2.8076636524   0.9273039819  -0.9809573540
N    2.4994606118   2.7710509612   0.1281229126
C    0.8639494057  -1.3670031923  -0.2049329240
C    2.0148586344  -0.7640892655   0.6255879974
C   -0.3767520590  -0.4805079165  -0.1756550109
C    1.0878570745  -3.6050894913  -0.6274983441
C    1.0779504368  -2.8522885380  -1.9380119513
C   -1.1799152169  -0.3224350165   0.9535776185
C   -0.7239022712   0.2466395981  -1.3106075463
C   -2.2878821596   0.5109123001   0.9513443241
C   -1.8248882653   1.0856522633  -1.3398930169
C    2.1352692103   1.7360687299   0.8659992852
C   -2.6016836961   1.2082502164  -0.2024752580
C    2.9102272860   2.2438857932  -1.0121812830
H    2.9142623777  -1.3725947267   0.5208603694
H    1.7614020709  -0.7107475818   1.6814559922
H    0.4342960796  -4.4763341463  -0.6207198196
H    2.0965244774  -3.9162405078  -0.3388814070
H    1.8639713338  -3.1603877120  -2.6255640482
H    0.1111073320  -2.9159518833  -2.4454933112
H   -0.1277182596   0.1593371959  -2.2075208280
H   -2.8964878268   0.6112545812   1.8395526998
H   -2.0653390495   1.6303219489  -2.2423359705
H    1.7417165349   1.7644334356   1.8703463192
H    3.2861800765   2.7753642636  -1.8720619536
H    3.0354779600   0.2324698539  -1.6875629481

--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 CONF10 octanol

1 1

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 CONF10 octanol

1 1

--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 CONF10 octanol

1 1