GENERAL INFO

Title: Dimethylvinphos_E_CONF55_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384924
Program: Orca 5.0.2 - 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 1.724848
Cl2 C15 1.726486
Cl3 C16 1.713829
P4 O8 1.475306
P4 O6 1.581195
P4 O7 1.580832
P4 O5 1.618857
O5 C10 1.385730
O6 C17 1.437569
O7 C18 1.435567
C9 C10 1.474504
C9 C11 1.392238
C9 C12 1.392972
C10 C16 1.325511
C11 C13 1.386043
C12 C14 1.382242
C12 H19 1.082151
C13 H20 1.081146
C13 C15 1.384049
C14 C15 1.386237
C14 H21 1.080846
C16 H22 1.082103
C17 H23 1.089530
C17 H24 1.089298
C17 H25 1.086130
C18 H28 1.088890
C18 H27 1.089239
C18 H26 1.086353

Solvation input

CPCM Dielectric -0.02945813Eh

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 -2410.14195824 Eh
Nuclear Repulsion 1994.18723649 Eh
Electronic Energy -4404.32919473 Eh
One Electron Energy -7289.05792730 Eh
Two Electron Energy 2884.72873257 Eh
Potential Energy -4814.65586299 Eh
Kinetic Energy 2404.51390476 Eh
Virial Ratio 2.00234062
Dispersion correction -0.016488809 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.02613 19.17995 -0.84618
y -7.74514 7.25198 -0.49316
z -5.00551 3.63900 -1.36651
μ [Debye] 4.27337

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14195824 Eh
Final Single Point Energy -2410.15844705
CPCM Dielectric -0.02945813 Eh
Nuclear Repulsion 1994.18723649 Eh
Dispersion correction -0.016488809 Eh

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