GENERAL INFO

Title: Dimethylvinphos_Z_CONF86_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384827
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 1.726942
Cl2 C15 1.726164
Cl3 C16 1.714894
P4 O8 1.474444
P4 O6 1.587750
P4 O7 1.581230
P4 O5 1.614270
O5 C10 1.374196
O6 C17 1.435477
O7 C18 1.436900
C9 C10 1.470885
C9 C12 1.391701
C9 C11 1.394335
C10 C16 1.326242
C11 C13 1.382951
C12 C14 1.384396
C12 H19 1.081755
C13 C15 1.386532
C13 H20 1.081061
C14 C15 1.384230
C14 H21 1.080782
C16 H22 1.080654
C17 H23 1.088884
C17 H25 1.089364
C17 H24 1.085938
C18 H28 1.088732
C18 H27 1.085981
C18 H26 1.089430

Solvation input

CPCM Dielectric -0.03397633Eh

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 -2410.14566056 Eh
Nuclear Repulsion 1988.26449152 Eh
Electronic Energy -4398.41015208 Eh
One Electron Energy -7276.46519832 Eh
Two Electron Energy 2878.05504624 Eh
Potential Energy -4814.65260275 Eh
Kinetic Energy 2404.50694220 Eh
Virial Ratio 2.00234506
Dispersion correction -0.016439914 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.94348 8.78941 1.84593
y 5.85071 -6.05884 -0.20813
z -14.14877 11.97582 -2.17295
μ [Debye] 7.26638

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14566056 Eh
Final Single Point Energy -2410.16210047
CPCM Dielectric -0.03397633 Eh
Nuclear Repulsion 1988.26449152 Eh
Dispersion correction -0.016439914 Eh

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