GENERAL INFO

Title: Tetrachlorvinphos_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390675
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 1.721764
Cl2 C14 1.717163
Cl3 C16 1.715585
Cl4 C17 1.715729
P5 O9 1.475771
P5 O7 1.581973
P5 O6 1.621690
P5 O8 1.580908
O6 C11 1.368510
O7 C18 1.437769
O8 C19 1.437152
C10 C11 1.474094
C10 C13 1.387974
C10 C12 1.393602
C11 C17 1.325771
C12 C15 1.381453
C13 C14 1.384740
C13 H20 1.081578
C14 C16 1.389441
C15 H21 1.081140
C15 C16 1.386978
C17 H22 1.080489
C18 H24 1.088919
C18 H23 1.089722
C18 H25 1.085994
C19 H28 1.088849
C19 H27 1.085901
C19 H26 1.088686

Solvation input

CPCM Dielectric -0.02946203Eh

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 -2869.75051405 Eh
Nuclear Repulsion 2287.58732903 Eh
Electronic Energy -5157.33784308 Eh
One Electron Energy -8509.35978044 Eh
Two Electron Energy 3352.02193735 Eh
Potential Energy -5733.25255266 Eh
Kinetic Energy 2863.50203861 Eh
Virial Ratio 2.00218211
Dispersion correction -0.017087688 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.81585 18.49339 -0.32246
y -5.41261 5.97390 0.56129
z -6.44316 6.04477 -0.39839
μ [Debye] 1.93200

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75051405 Eh
Final Single Point Energy -2869.76760174
CPCM Dielectric -0.02946203 Eh
Nuclear Repulsion 2287.58732903 Eh
Dispersion correction -0.017087688 Eh

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