GENERAL INFO

Title: Chlorfenvinphos_CONF96_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385943
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 1.724278
Cl2 C19 1.727059
Cl3 C20 1.718319
P4 O5 1.620673
P4 O7 1.583451
P4 O6 1.582964
P4 O8 1.474979
O5 C10 1.373116
O6 C11 1.447023
O7 C12 1.445351
C9 C10 1.474431
C9 C14 1.390837
C9 C13 1.391886
C10 C20 1.327201
C11 C15 1.507504
C11 H21 1.092488
C11 H22 1.088998
C12 C16 1.508818
C12 H23 1.088493
C12 H24 1.091366
C13 C17 1.383541
C14 C18 1.384188
C14 H25 1.082086
C15 H27 1.090777
C15 H26 1.089511
C15 H28 1.090419
C16 H29 1.090710
C16 H31 1.090084
C16 H30 1.091000
C17 H32 1.081209
C17 C19 1.386279
C18 C19 1.385262
C18 H33 1.081106
C20 H34 1.082276

Solvation input

CPCM Dielectric -0.02394877Eh

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 -2488.79960474 Eh
Nuclear Repulsion 2300.25680248 Eh
Electronic Energy -4789.05640722 Eh
One Electron Energy -8005.22793915 Eh
Two Electron Energy 3216.17153193 Eh
Potential Energy -4971.51761376 Eh
Kinetic Energy 2482.71800902 Eh
Virial Ratio 2.00244957
Dispersion correction -0.020044838 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 32.07448 -30.79878 1.27570
y 11.47174 -11.78501 -0.31327
z -16.12860 15.09177 -1.03683
μ [Debye] 4.25367

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79960474 Eh
Final Single Point Energy -2488.81964958
CPCM Dielectric -0.02394877 Eh
Nuclear Repulsion 2300.25680248 Eh
Dispersion correction -0.020044838 Eh

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