GENERAL INFO

Title: dichlorvos_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389850
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 1.713902
Cl2 C11 1.712111
P3 O6 1.627498
P3 O7 1.473701
P3 O5 1.576549
P3 O4 1.579213
O4 C8 1.437874
O5 C9 1.437186
O6 C10 1.357656
C8 H12 1.089049
C8 H14 1.086093
C8 H13 1.089133
C9 H16 1.086044
C9 H15 1.088633
C9 H17 1.089518
C10 H18 1.083323
C10 C11 1.325798

Solvation input

CPCM Dielectric -0.02444916Eh

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 -1719.46419155 Eh
Nuclear Repulsion 989.09344460 Eh
Electronic Energy -2708.55763615 Eh
One Electron Energy -4337.49725568 Eh
Two Electron Energy 1628.93961954 Eh
Potential Energy -3434.91296392 Eh
Kinetic Energy 1715.44877237 Eh
Virial Ratio 2.00234074
Dispersion correction -0.006738090 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.79575 -18.09922 0.69653
y -0.95526 0.78348 -0.17178
z -1.04371 -0.70763 -1.75134
μ [Debye] 4.81055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.46419155 Eh
Final Single Point Energy -1719.47092964
CPCM Dielectric -0.02444916 Eh
Nuclear Repulsion 989.0934446 Eh
Dispersion correction -0.006738090 Eh

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