GENERAL INFO

Title: Tetrachlorvinphos_CONF60_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390681
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 1.724643
Cl2 C14 1.717327
Cl3 C16 1.715527
Cl4 C17 1.713995
P5 O6 1.618722
P5 O9 1.476199
P5 O8 1.582627
P5 O7 1.581768
O6 C11 1.374801
O7 C18 1.437970
O8 C19 1.438104
C10 C11 1.473300
C10 C12 1.394280
C10 C13 1.393152
C11 C17 1.325558
C12 C15 1.385674
C13 H20 1.081840
C13 C14 1.380925
C14 C16 1.391337
C15 C16 1.383127
C15 H21 1.081043
C17 H22 1.080285
C18 H25 1.086010
C18 H23 1.088902
C18 H24 1.089160
C19 H27 1.089104
C19 H26 1.086057
C19 H28 1.089213

Solvation input

CPCM Dielectric -0.02920005Eh

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 -2869.75092170 Eh
Nuclear Repulsion 2264.74002756 Eh
Electronic Energy -5134.49094926 Eh
One Electron Energy -8463.91292479 Eh
Two Electron Energy 3329.42197553 Eh
Potential Energy -5733.23950194 Eh
Kinetic Energy 2863.48858024 Eh
Virial Ratio 2.00218696
Dispersion correction -0.016305522 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.22717 21.99277 -0.23439
y 7.45062 -6.74011 0.71051
z -0.03107 0.61246 0.58139
μ [Debye] 2.40838

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.7509217 Eh
Final Single Point Energy -2869.76722722
CPCM Dielectric -0.02920005 Eh
Nuclear Repulsion 2264.74002756 Eh
Dispersion correction -0.016305522 Eh

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