GENERAL INFO

Title: Tetrachlorvinphos_CONF100_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390711
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 1.724122
Cl2 C14 1.717731
Cl3 C16 1.715731
Cl4 C17 1.714353
P5 O8 1.586282
P5 O7 1.582800
P5 O9 1.475201
P5 O6 1.616779
O6 C11 1.374462
O7 C18 1.437311
O8 C19 1.437677
C10 C11 1.473317
C10 C13 1.392029
C10 C12 1.394134
C11 C17 1.325807
C12 C15 1.385306
C13 C14 1.381353
C13 H20 1.081824
C14 C16 1.390925
C15 H21 1.081015
C15 C16 1.383280
C17 H22 1.080573
C18 H23 1.089184
C18 H25 1.089256
C18 H24 1.085955
C19 H27 1.088376
C19 H28 1.089098
C19 H26 1.085036

Solvation input

CPCM Dielectric -0.03024342Eh

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 -2869.75001257 Eh
Nuclear Repulsion 2299.20475091 Eh
Electronic Energy -5168.95476349 Eh
One Electron Energy -8531.65085596 Eh
Two Electron Energy 3362.69609247 Eh
Potential Energy -5733.23509892 Eh
Kinetic Energy 2863.48508635 Eh
Virial Ratio 2.00218787
Dispersion correction -0.017832697 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.65888 16.82457 1.16570
y -9.41864 9.14799 -0.27065
z 3.67045 -1.96733 1.70313
μ [Debye] 5.29081

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75001257 Eh
Final Single Point Energy -2869.76784527
CPCM Dielectric -0.03024342 Eh
Nuclear Repulsion 2299.20475091 Eh
Dispersion correction -0.017832697 Eh

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