GENERAL INFO

Title: dichlorvos_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389848
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 1.711855
Cl2 C11 1.710421
P3 O4 1.586046
P3 O6 1.616952
P3 O5 1.581457
P3 O7 1.473825
O4 C8 1.436119
O5 C9 1.437094
O6 C10 1.366132
C8 H14 1.088512
C8 H12 1.085489
C8 H13 1.088376
C9 H16 1.088857
C9 H17 1.089142
C9 H15 1.085820
C10 H18 1.083330
C10 C11 1.325544

Solvation input

CPCM Dielectric -0.02493672Eh

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 -1719.46229158 Eh
Nuclear Repulsion 1002.15023945 Eh
Electronic Energy -2721.61253103 Eh
One Electron Energy -4363.83001880 Eh
Two Electron Energy 1642.21748777 Eh
Potential Energy -3434.92100029 Eh
Kinetic Energy 1715.45870871 Eh
Virial Ratio 2.00233383
Dispersion correction -0.007085245 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.41947 -18.87824 0.54124
y 3.39188 -3.65283 -0.26094
z -3.52652 1.60464 -1.92187
μ [Debye] 5.11819

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1719.46229158 Eh
Final Single Point Energy -1719.46937682
CPCM Dielectric -0.02493672 Eh
Nuclear Repulsion 1002.15023945 Eh
Dispersion correction -0.007085245 Eh

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