GENERAL INFO

Title: Dimethylvinphos_Z_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384844
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H10Cl3O4P
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 1.728261
Cl2 C15 1.726106
Cl3 C16 1.715898
P4 O6 1.586879
P4 O8 1.474479
P4 O7 1.578774
P4 O5 1.617769
O5 C10 1.374425
O6 C17 1.435975
O7 C18 1.437103
C9 C11 1.394201
C9 C12 1.395450
C9 C10 1.472430
C10 C16 1.325932
C11 C13 1.386797
C12 C14 1.380809
C12 H19 1.082041
C13 C15 1.383388
C13 H20 1.080970
C14 H21 1.080801
C14 C15 1.386492
C16 H22 1.080188
C17 H25 1.088230
C17 H24 1.085902
C17 H23 1.088986
C18 H28 1.088570
C18 H27 1.086132
C18 H26 1.089031

Solvation input

CPCM Dielectric -0.03097765Eh

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 -2410.14517818 Eh
Nuclear Repulsion 1980.67280927 Eh
Electronic Energy -4390.81798745 Eh
One Electron Energy -7261.69396846 Eh
Two Electron Energy 2870.87598101 Eh
Potential Energy -4814.63831455 Eh
Kinetic Energy 2404.49313637 Eh
Virial Ratio 2.00235062
Dispersion correction -0.016598778 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.69022 13.80937 -0.88085
y 4.70989 -5.15678 -0.44689
z 4.35082 -5.58611 -1.23530
μ [Debye] 4.02019

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14517818 Eh
Final Single Point Energy -2410.16177696
CPCM Dielectric -0.03097765 Eh
Nuclear Repulsion 1980.67280927 Eh
Dispersion correction -0.016598778 Eh

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