GENERAL INFO

Title: Chlorfenvinphos_CONF432_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385978
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 1.725706
Cl2 C19 1.727163
Cl3 C20 1.717729
P4 O7 1.579573
P4 O8 1.472135
P4 O5 1.618120
P4 O6 1.587746
O5 C10 1.375369
O6 C11 1.445738
O7 C12 1.443766
C9 C14 1.391467
C9 C10 1.472498
C9 C13 1.392600
C10 C20 1.328132
C11 H22 1.089424
C11 H21 1.092436
C11 C15 1.508063
C12 H24 1.091302
C12 H23 1.091152
C12 C16 1.506600
C13 C17 1.384025
C14 C18 1.383461
C14 H25 1.082007
C15 H28 1.090172
C15 H26 1.090603
C15 H27 1.090246
C16 H31 1.090268
C16 H30 1.090479
C16 H29 1.090486
C17 H32 1.081357
C17 C19 1.385561
C18 C19 1.385395
C18 H33 1.081139
C20 H34 1.082350

Solvation input

CPCM Dielectric -0.02622975Eh

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 -2488.80030424 Eh
Nuclear Repulsion 2312.82938536 Eh
Electronic Energy -4801.62968960 Eh
One Electron Energy -8029.48590270 Eh
Two Electron Energy 3227.85621310 Eh
Potential Energy -4971.52461621 Eh
Kinetic Energy 2482.72431197 Eh
Virial Ratio 2.00244731
Dispersion correction -0.020818333 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.07745 -26.71938 0.35806
y 2.68824 -4.01227 -1.32403
z -16.35237 14.87828 -1.47410
μ [Debye] 5.11794

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80030424 Eh
Final Single Point Energy -2488.82112257
CPCM Dielectric -0.02622975 Eh
Nuclear Repulsion 2312.82938536 Eh
Dispersion correction -0.020818333 Eh

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