GENERAL INFO

Title: Dimethylvinphos_E_CONF34_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384939
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 1.724823
Cl2 C15 1.726763
Cl3 C16 1.716814
P4 O5 1.613486
P4 O6 1.581509
P4 O8 1.474843
P4 O7 1.587208
O5 C10 1.382247
O6 C17 1.436991
O7 C18 1.436350
C9 C12 1.391383
C9 C10 1.472697
C9 C11 1.392041
C10 C16 1.327059
C11 C13 1.384217
C12 C14 1.383642
C12 H19 1.081971
C13 C15 1.385632
C13 H20 1.080971
C14 H21 1.080787
C14 C15 1.385282
C16 H22 1.082063
C17 H24 1.086223
C17 H25 1.089461
C17 H23 1.089320
C18 H26 1.089134
C18 H28 1.086227
C18 H27 1.089908

Solvation input

CPCM Dielectric -0.03256701Eh

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 -2410.14274329 Eh
Nuclear Repulsion 1998.49821570 Eh
Electronic Energy -4408.64095899 Eh
One Electron Energy -7296.83477303 Eh
Two Electron Energy 2888.19381404 Eh
Potential Energy -4814.63220310 Eh
Kinetic Energy 2404.48945980 Eh
Virial Ratio 2.00235114
Dispersion correction -0.016994546 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.49514 15.14648 0.65134
y -4.53990 4.93185 0.39196
z 13.93653 -11.82290 2.11364
μ [Debye] 5.70934

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14274329 Eh
Final Single Point Energy -2410.15973784
CPCM Dielectric -0.03256701 Eh
Nuclear Repulsion 1998.4982157 Eh
Dispersion correction -0.016994546 Eh

Report data Creative Commons License
This HTML file Creative Commons License