%chk=/home/apulgar/almacen/pesticidas/G1_new/Profenofos/gaussian/octanol/CONF801/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq

Optimization Profenofos CONF801 octanol

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Br   4.2573062103   1.6862223813   1.0105727224
Cl   0.0159134694  -1.8057059882   1.3698967587
S   -3.4327885235  -1.4517064587  -1.8712883220
P   -2.0629215710  -0.0052820574  -1.3745950945
O   -0.6693802165  -0.8533753657  -1.3250445548
O   -2.2392040953   0.4096143229   0.1494675402
O   -2.0976357712   1.0958740325  -2.3587607735
C   -3.1473115744  -2.8109211568  -0.6733900150
C   -3.7539448536  -2.5877602961   0.6989939821
C   -3.5704105140  -3.8204497256   1.5718347073
C    0.4461177339  -0.2597060006  -0.7985282836
C   -2.4920706778   1.7627750938   0.5929587365
C    0.8839206063  -0.6232848205   0.4690437322
C    1.1528475439   0.6846404997  -1.5243249599
C   -1.2119676029   2.4336854449   1.0221507858
C    2.0216004163  -0.0495069817   1.0136349031
C    2.2915693747   1.2675683925  -0.9934422241
C    2.7137884278   0.8968422093   0.2738211825
H   -2.0790704652  -3.0188108607  -0.6228560151
H   -3.6121870223  -3.6687198462  -1.1635079446
H   -3.2914239270  -1.7266851646   1.1810317021
H   -4.8166784476  -2.3591420839   0.5957626719
H   -4.0578974754  -4.6952566338   1.1379489235
H   -2.5144813181  -4.0630043900   1.7055326213
H   -3.9981298387  -3.6617313987   2.5621888254
H   -2.9928404039   2.3320357270  -0.1910219143
H   -3.1842748282   1.6677895158   1.4284814359
H    0.8206634111   0.9584551497  -2.5170837607
H   -1.4442881200   3.4256130378   1.4128334855
H   -0.7112964429   1.8743586449   1.8130680636
H   -0.5204764518   2.5588269093   0.1880297057
H    2.3465515153  -0.3429896745   2.0027036636
H    2.8304232536   2.0026515253  -1.5755201362

--Link1--
%oldchk=/home/apulgar/almacen/pesticidas/G1_new/Profenofos/gaussian/octanol/CONF801/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 Profenofos CONF801 octanol

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/apulgar/almacen/pesticidas/G1_new/Profenofos/gaussian/octanol/CONF801/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 Profenofos CONF801 octanol

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--Link1--
%oldchk=/home/apulgar/almacen/pesticidas/G1_new/Profenofos/gaussian/octanol/CONF801/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read

Single Point Profenofos CONF801 octanol

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