GENERAL INFO

Title: Tetrachlorvinphos_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390694
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 1.721109
Cl2 C14 1.716831
Cl3 C16 1.716507
Cl4 C17 1.716499
P5 O9 1.474086
P5 O7 1.579430
P5 O6 1.619581
P5 O8 1.587149
O6 C11 1.370069
O7 C18 1.436343
O8 C19 1.436184
C10 C13 1.388400
C10 C11 1.474003
C10 C12 1.393697
C11 C17 1.325433
C12 C15 1.381941
C13 C14 1.384342
C13 H20 1.081683
C14 C16 1.389593
C15 H21 1.081186
C15 C16 1.386291
C17 H22 1.080507
C18 H23 1.086400
C18 H25 1.088352
C18 H24 1.089350
C19 H28 1.088954
C19 H27 1.089370
C19 H26 1.086336

Solvation input

CPCM Dielectric -0.03286857Eh

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 -2869.75205615 Eh
Nuclear Repulsion 2291.63161856 Eh
Electronic Energy -5161.38367471 Eh
One Electron Energy -8517.07387398 Eh
Two Electron Energy 3355.69019927 Eh
Potential Energy -5733.24592356 Eh
Kinetic Energy 2863.49386742 Eh
Virial Ratio 2.00218551
Dispersion correction -0.017711255 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.05561 20.34672 -0.70890
y 2.41130 -0.19372 2.21758
z -6.19284 5.99244 -0.20040
μ [Debye] 5.93951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75205615 Eh
Final Single Point Energy -2869.7697674
CPCM Dielectric -0.03286857 Eh
Nuclear Repulsion 2291.63161856 Eh
Dispersion correction -0.017711255 Eh

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