GENERAL INFO

Title: dichlorvos_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389847
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C4H7Cl2O4P
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 C11 1.713261
Cl2 C11 1.712158
P3 O7 1.475857
P3 O5 1.580551
P3 O6 1.620060
P3 O4 1.579203
O4 C8 1.436497
O5 C9 1.437020
O6 C10 1.358600
C8 H14 1.089055
C8 H12 1.089210
C8 H13 1.086474
C9 H15 1.089317
C9 H16 1.089302
C9 H17 1.086269
C10 C11 1.325897
C10 H18 1.083680

Solvation input

CPCM Dielectric -0.02226769Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1719.46307346 Eh
Nuclear Repulsion 977.35573159 Eh
Electronic Energy -2696.81880505 Eh
One Electron Energy -4314.52019594 Eh
Two Electron Energy 1617.70139089 Eh
Potential Energy -3434.92079077 Eh
Kinetic Energy 1715.45771731 Eh
Virial Ratio 2.00233486
Dispersion correction -0.006030946 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.85701 -21.45825 1.39876
y 1.49523 -1.40646 0.08877
z 4.17199 -4.43855 -0.26657
μ [Debye] 3.62637

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.46307346 Eh
Final Single Point Energy -1719.46910441
CPCM Dielectric -0.02226769 Eh
Nuclear Repulsion 977.35573159 Eh
Dispersion correction -0.006030946 Eh

Report data Creative Commons License
This HTML file Creative Commons License