GENERAL INFO

Title: Dimethylvinphos_Z_CONF59_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384874
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 1.727687
Cl2 C15 1.727292
Cl3 C16 1.716698
P4 O7 1.582483
P4 O8 1.471121
P4 O6 1.577439
P4 O5 1.628444
O5 C10 1.371086
O6 C17 1.433984
O7 C18 1.434938
C9 C11 1.394123
C9 C12 1.394709
C9 C10 1.474077
C10 C16 1.326800
C11 C13 1.386633
C12 H19 1.082429
C12 C14 1.381680
C13 C15 1.383245
C13 H20 1.081260
C14 H21 1.081170
C14 C15 1.386059
C16 H22 1.080231
C17 H25 1.089005
C17 H24 1.086787
C17 H23 1.088933
C18 H26 1.089561
C18 H28 1.090220
C18 H27 1.087001

Solvation input

CPCM Dielectric -0.02695418Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2410.15425438 Eh
Nuclear Repulsion 1968.18694664 Eh
Electronic Energy -4378.34120102 Eh
One Electron Energy -7236.85193725 Eh
Two Electron Energy 2858.51073623 Eh
Potential Energy -4814.63982301 Eh
Kinetic Energy 2404.48556864 Eh
Virial Ratio 2.00235755
Dispersion correction -0.016190192 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.82218 15.61834 -1.20385
y -3.00459 1.12068 -1.88391
z 11.28942 -10.51131 0.77811
μ [Debye] 6.01704

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.15425438 Eh
Final Single Point Energy -2410.17044457
CPCM Dielectric -0.02695418 Eh
Nuclear Repulsion 1968.18694664 Eh
Dispersion correction -0.016190192 Eh

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