%chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF24/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization penconazole CONF24 octanol

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Cl  -0.3148180067   0.9053150221  -2.3097386617
Cl   4.1292332224   1.2800072998   0.6048839300
N   -1.1979813586  -2.3189988321  -0.1522837260
N   -0.0993943313  -2.5135324304  -0.8814952721
N   -0.1538957163  -3.9400515157   0.8428984396
C   -1.7785043902   0.0216406271   0.3916183700
C   -2.7255458287   1.1682171249   0.0228754120
C   -2.1065342520  -1.2312388852  -0.4311095297
C   -0.3068975501   0.3696808131   0.3725302477
C   -2.5447714800   2.4092744074   0.8868904800
C    0.4246552814   0.7598011239  -0.7481893052
C    0.4031296146   0.2732983553   1.5680222421
C   -3.5478015232   3.4995308672   0.5413843235
C    1.7804744085   1.0440657570  -0.6874966061
C    1.7572662359   0.5446448828   1.6654124380
C   -1.2143367445  -3.1683695436   0.8771250462
C    2.4369297015   0.9319033566   0.5252101085
C    0.4932475569  -3.4959196334  -0.2520040297
H   -2.0035785142  -0.2346879915   1.4319779493
H   -2.6224798041   1.4343889232  -1.0305175099
H   -3.7496748959   0.7995921260   0.1416807595
H   -2.0735423972  -1.0437164798  -1.5014190730
H   -3.1173577824  -1.5591188854  -0.1889571096
H   -2.6471285325   2.1365961913   1.9420088541
H   -1.5306124763   2.8015322577   0.7711732112
H   -0.1261059940  -0.0306702928   2.4624895845
H   -3.4212227742   4.3747570870   1.1800852036
H   -4.5754139075   3.1507363880   0.6629336538
H   -3.4342146490   3.8304559052  -0.4930016890
H    2.3156443133   1.3443824145  -1.5777278756
H    2.2662254406   0.4522459463   2.6147774213
H   -2.0093547028  -3.1927043787   1.6064905869
H    1.4265223219  -3.9128457661  -0.5979698752

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF24/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 penconazole CONF24 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF24/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 penconazole CONF24 octanol

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF24/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read

Single Point penconazole CONF24 octanol

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