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

Optimization azaconazole CONF15 octanol

1 1
Cl  -0.2585089973  -0.1504871461  -2.8351423001
Cl  -4.5170358041   0.8524657596   0.1959148692
O    1.5619045951  -1.6366438372   1.0032230632
O    1.4489803851  -1.9333941263  -1.2278330140
N    2.0249195281   1.1565383894   0.6206128093
N    2.7796899901   1.0587956994   1.7272186559
N    1.3878124821   2.7212541339   1.8843053522
C    1.2137906563  -1.0198753662  -0.1988364204
C    2.1427358851   0.1886271786  -0.4496527931
C   -0.2437821567  -0.5825609148  -0.1292943297
C    2.2880478142  -2.8221858229   0.7002589169
C    1.7128121197  -3.2036730992  -0.6433520845
C   -0.9600842342  -0.1673215861  -1.2520490473
C   -0.8971838167  -0.5290166850   1.0991958034
C   -2.2730082424   0.2690242325  -1.1604327662
C   -2.2053778141  -0.0912107227   1.2184411309
C    1.1751339768   2.1551813130   0.7055526209
C   -2.8849132574   0.3032100645   0.0798718212
C    2.3826151254   2.0251396399   2.4879994588
H    1.9109395350   0.6900778764  -1.3870358762
H    3.1812369273  -0.1373105312  -0.4843130308
H    2.1036154675  -3.5565049854   1.4829338728
H    3.3626002360  -2.6214542727   0.6465798727
H    2.4092583391  -3.7461680096  -1.2810305308
H    0.7919434534  -3.7863786187  -0.5435936284
H   -0.3785403841  -0.8385173528   1.9954656972
H   -2.8073541633   0.5783650149  -2.0482471233
H   -2.6817708716  -0.0632220817   2.1886608259
H    0.4553156906   2.4550064005  -0.0391938397
H    2.7771998752   2.2607202990   3.4621898056
H    0.9017769602   3.5314026547   2.2521118016

--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 CONF15 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 CONF15 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 CONF15 octanol

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