GENERAL INFO

Title: Dimethylvinphos_E_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384944
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 1.723861
Cl2 C15 1.726533
Cl3 C16 1.717475
P4 O6 1.583041
P4 O8 1.475798
P4 O7 1.583338
P4 O5 1.616179
O5 C10 1.377421
O6 C17 1.436721
O7 C18 1.436655
C9 C10 1.476336
C9 C12 1.391352
C9 C11 1.392500
C10 C16 1.325770
C11 C13 1.384341
C12 H19 1.081685
C12 C14 1.383883
C13 C15 1.385561
C13 H20 1.081028
C14 C15 1.385041
C14 H21 1.080796
C16 H22 1.081984
C17 H25 1.089382
C17 H23 1.089094
C17 H24 1.085894
C18 H27 1.088196
C18 H28 1.085609
C18 H26 1.088739

Solvation input

CPCM Dielectric -0.02921269Eh

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 -2410.14110923 Eh
Nuclear Repulsion 1992.75496699 Eh
Electronic Energy -4402.89607622 Eh
One Electron Energy -7286.28844989 Eh
Two Electron Energy 2883.39237368 Eh
Potential Energy -4814.63735010 Eh
Kinetic Energy 2404.49624088 Eh
Virial Ratio 2.00234763
Dispersion correction -0.016592106 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.96787 18.55136 -1.41650
y -11.06654 10.56611 -0.50043
z -1.55573 0.64874 -0.90699
μ [Debye] 4.46051

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2410.14110923 Eh
Final Single Point Energy -2410.15770133
CPCM Dielectric -0.02921269 Eh
Nuclear Repulsion 1992.75496699 Eh
Dispersion correction -0.016592106 Eh

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