%chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF90/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq

Optimization tetraconazole CONF90 water

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Cl  -0.9163979120   1.2047687591  -2.7770115384
Cl  -4.9924326573   2.7994813072   0.2838141678
F    3.3032373806   0.7382636510  -0.5210147916
F    3.8566433183   0.6465290305   1.5602251427
F    5.6837319004  -0.4593841059  -0.1107883336
F    4.1834951202  -1.8453463969  -0.8865775165
O    2.3268381388  -0.7869369515   0.7948039219
N   -0.9152225603  -2.2942750402   0.2114612919
N   -0.4643894927  -2.8232906250   1.3536607002
N   -2.7001267873  -2.9837026532   1.2452927180
C    0.2436988910  -0.1474179396  -0.2711181631
C   -0.0481675894  -1.5927270675  -0.7034737489
C    1.1097154634  -0.0491174173   0.9815096532
C   -1.0431908452   0.6238718125  -0.1220031266
C   -1.6532603600   1.2515394297  -1.2084359185
C   -1.7218317227   0.6832799214   1.0943694490
C    3.4514955517  -0.1223089681   0.5174434834
C   -2.8604710083   1.9227589967  -1.0994489429
C   -2.9293826877   1.3457946675   1.2375815166
C   -2.2447771721  -2.3852523595   0.1714485034
C   -3.4876946808   1.9641508968   0.1333704666
C    4.5533934588  -1.1315389607   0.2007314726
C   -1.5680326321  -3.2232860837   1.9314056355
H    0.8145399154   0.2894874870  -1.0922913096
H   -0.5355698629  -1.5885758395  -1.6773381632
H    0.8744450447  -2.1590307997  -0.8151427357
H    1.3027292259   0.9982813736   1.2203380601
H    0.6392053774  -0.4985434499   1.8521539942
H   -1.3093958351   0.2034743087   1.9721839798
H   -3.3013811895   2.4010270035  -1.9626492365
H   -3.4226345635   1.3706992992   2.1988579451
H   -2.8328235753  -2.0240723889  -0.6575982328
H    4.7451468248  -1.8062099208   1.0349051084
H   -1.5538195232  -3.7177613527   2.8899357908

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF90/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx

Wavefunction tetraconazole CONF90 water

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF90/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10)

Electronic spectrum tetraconazole CONF90 water

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--Link1--
%oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF90/opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read

Single Point tetraconazole CONF90 water

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