%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF31/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization pyrifenox_E CONF31 octanol

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Cl   0.0551031748  -1.1764195380   2.8673241155
Cl  -4.5640271808  -1.5236216669   0.1704630887
O    3.3695469741  -0.9519815345  -0.5584620597
N    2.0691189996  -1.3310225875  -0.4488693720
N    2.0256572340   3.2224369492  -2.1812318784
C    1.7719408616   0.8376677157   0.7225201132
C    1.3386269331  -0.4962266900   0.1691438711
C   -0.1085514935  -0.8133261448   0.1914052882
C    1.4105760278   1.9160835699  -0.2655683964
C   -0.8040269111  -1.0776658306   1.3675049230
C   -0.8309550902  -0.7996814980  -0.9980787692
C    0.1600741187   2.5231610451  -0.2533826995
C    2.3018889492   2.3106254807  -1.2590932991
C   -2.1708026961  -1.3018436556   1.3769339138
C   -2.1973274587  -1.0218510532  -1.0217042876
C   -2.8547614377  -1.2624868268   0.1726529436
C   -0.1399822372   3.4753183221  -1.2137963709
C    0.8251768815   3.7880840681  -2.1578001098
C    4.1146031178  -1.9587696432  -1.2163377094
H    1.2601950038   1.0274087595   1.6666217154
H    2.8412425390   0.8466041417   0.9293747367
H   -0.3143925419  -0.5981780727  -1.9267802313
H   -0.5704633887   2.2616225851   0.5028855277
H    3.2905180118   1.8649238349  -1.3055249745
H   -2.6887759564  -1.5093713264   2.3026955316
H   -2.7344906768  -0.9981897377  -1.9591463721
H   -1.1017826343   3.9693736287  -1.2314179131
H    0.6206040419   4.5293714432  -2.9220786556
H    5.1370525979  -1.5900462711  -1.2702571573
H    3.7482239785  -2.1373105849  -2.2299796909
H    4.1065730585  -2.9003494248  -0.6623006702

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF31/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 pyrifenox_E CONF31 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF31/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 pyrifenox_E CONF31 octanol

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF31/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read

Single Point pyrifenox_E CONF31 octanol

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