GENERAL INFO

Title: Tetrachlorvinphos_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390701
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 1.723658
Cl2 C14 1.717635
Cl3 C16 1.716155
Cl4 C17 1.716438
P5 O8 1.581616
P5 O9 1.475555
P5 O7 1.580738
P5 O6 1.624204
O6 C11 1.369614
O7 C18 1.437114
O8 C19 1.438103
C10 C13 1.392770
C10 C12 1.394752
C10 C11 1.475401
C11 C17 1.326140
C12 C15 1.385078
C13 C14 1.381906
C13 H20 1.081986
C14 C16 1.390764
C15 H21 1.081216
C15 C16 1.383963
C17 H22 1.080227
C18 H23 1.089809
C18 H25 1.089715
C18 H24 1.086577
C19 H28 1.090328
C19 H26 1.086235
C19 H27 1.089476

Solvation input

CPCM Dielectric -0.02740868Eh

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 -2869.75019021 Eh
Nuclear Repulsion 2291.71041162 Eh
Electronic Energy -5161.46060183 Eh
One Electron Energy -8517.26288081 Eh
Two Electron Energy 3355.80227898 Eh
Potential Energy -5733.22595320 Eh
Kinetic Energy 2863.47576299 Eh
Virial Ratio 2.00219119
Dispersion correction -0.017902333 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.59198 17.62463 0.03265
y -5.42822 5.64039 0.21216
z 6.51248 -6.05548 0.45700
μ [Debye] 1.28335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75019021 Eh
Final Single Point Energy -2869.76809254
CPCM Dielectric -0.02740868 Eh
Nuclear Repulsion 2291.71041162 Eh
Dispersion correction -0.017902333 Eh

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