GENERAL INFO

Title: Chlorfenvinphos_CONF220_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386020
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H14Cl3O4P
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C13 1.724832
Cl2 C19 1.726995
Cl3 C20 1.715306
P4 O6 1.583329
P4 O8 1.475365
P4 O5 1.620548
P4 O7 1.583835
O5 C10 1.380090
O6 C11 1.445313
O7 C12 1.444923
C9 C10 1.474621
C9 C14 1.391979
C9 C13 1.391959
C10 C20 1.325764
C11 C15 1.508357
C11 H21 1.088740
C11 H22 1.091402
C12 C16 1.509238
C12 H24 1.090995
C12 H23 1.088631
C13 C17 1.385545
C14 H25 1.082543
C14 C18 1.382918
C15 H27 1.090351
C15 H26 1.091066
C15 H28 1.091023
C16 H29 1.090957
C16 H30 1.090176
C16 H31 1.090784
C17 C19 1.384386
C17 H32 1.081397
C18 C19 1.385821
C18 H33 1.081158
C20 H34 1.082517

Solvation input

CPCM Dielectric -0.02495844Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2488.80067218 Eh
Nuclear Repulsion 2299.99768131 Eh
Electronic Energy -4788.79835348 Eh
One Electron Energy -8004.62016916 Eh
Two Electron Energy 3215.82181568 Eh
Potential Energy -4971.52309178 Eh
Kinetic Energy 2482.72241960 Eh
Virial Ratio 2.00244822
Dispersion correction -0.019900865 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 33.83008 -32.87193 0.95815
y 2.39018 -2.79209 -0.40191
z -14.31265 12.86298 -1.44967
μ [Debye] 4.53347

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80067218 Eh
Final Single Point Energy -2488.82057304
CPCM Dielectric -0.02495844 Eh
Nuclear Repulsion 2299.99768131 Eh
Dispersion correction -0.019900865 Eh

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