GENERAL INFO

Title: Chlorfenvinphos_CONF193_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386026
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 1.725086
Cl2 C19 1.728049
Cl3 C20 1.718055
P4 O8 1.476101
P4 O7 1.580371
P4 O5 1.624069
P4 O6 1.581108
O5 C10 1.375246
O6 C11 1.442649
O7 C12 1.447696
C9 C13 1.392485
C9 C10 1.474756
C9 C14 1.390944
C10 C20 1.326269
C11 C15 1.508596
C11 H21 1.091444
C11 H22 1.088821
C12 C16 1.505949
C12 H24 1.092266
C12 H23 1.090172
C13 C17 1.384185
C14 H25 1.081845
C14 C18 1.384210
C15 H26 1.090419
C15 H27 1.090088
C15 H28 1.090933
C16 H29 1.090473
C16 H30 1.090407
C16 H31 1.090319
C17 C19 1.385590
C17 H32 1.081209
C18 C19 1.385346
C18 H33 1.081016
C20 H34 1.082350

Solvation input

CPCM Dielectric -0.02367567Eh

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 -2488.80146821 Eh
Nuclear Repulsion 2300.06862773 Eh
Electronic Energy -4788.87009595 Eh
One Electron Energy -8004.39350460 Eh
Two Electron Energy 3215.52340865 Eh
Potential Energy -4971.52688102 Eh
Kinetic Energy 2482.72541281 Eh
Virial Ratio 2.00244733
Dispersion correction -0.020373631 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.74545 -28.82779 0.91767
y 11.38629 -10.99997 0.38632
z -19.90309 19.51428 -0.38882
μ [Debye] 2.71691

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80146821 Eh
Final Single Point Energy -2488.82184184
CPCM Dielectric -0.02367567 Eh
Nuclear Repulsion 2300.06862773 Eh
Dispersion correction -0.020373631 Eh

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