GENERAL INFO

Title: Tetrachlorvinphos_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390703
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9Cl4O4P
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 C12 1.724149
Cl2 C14 1.717321
Cl3 C16 1.716042
Cl4 C17 1.714582
P5 O9 1.474205
P5 O7 1.577142
P5 O8 1.578251
P5 O6 1.627325
O6 C11 1.368878
O7 C18 1.437223
O8 C19 1.437273
C10 C13 1.388903
C10 C11 1.474317
C10 C12 1.393744
C11 C17 1.327761
C12 C15 1.382128
C13 C14 1.384009
C13 H20 1.081492
C14 C16 1.389287
C15 H21 1.081052
C15 C16 1.385841
C17 H22 1.080675
C18 H24 1.089451
C18 H25 1.086889
C18 H23 1.089034
C19 H28 1.089284
C19 H26 1.089065
C19 H27 1.086530

Solvation input

CPCM Dielectric -0.02976196Eh

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 -2869.75155631 Eh
Nuclear Repulsion 2272.48025446 Eh
Electronic Energy -5142.23181077 Eh
One Electron Energy -8479.33114787 Eh
Two Electron Energy 3337.09933710 Eh
Potential Energy -5733.23965659 Eh
Kinetic Energy 2863.48810027 Eh
Virial Ratio 2.00218735
Dispersion correction -0.016984652 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.00823 22.37518 -1.63305
y -4.54079 5.17552 0.63473
z 2.68838 -3.74512 -1.05674
μ [Debye] 5.20072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75155631 Eh
Final Single Point Energy -2869.76854097
CPCM Dielectric -0.02976196 Eh
Nuclear Repulsion 2272.48025446 Eh
Dispersion correction -0.016984652 Eh

Report data Creative Commons License
This HTML file Creative Commons License