GENERAL INFO

Title: Tetrachlorvinphos_CONF73_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390669
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 1.721218
Cl2 C14 1.717477
Cl3 C16 1.715970
Cl4 C17 1.715865
P5 O7 1.576812
P5 O6 1.623869
P5 O9 1.475075
P5 O8 1.584900
O6 C11 1.371241
O7 C18 1.437023
O8 C19 1.434898
C10 C13 1.388229
C10 C12 1.393960
C10 C11 1.474943
C11 C17 1.325516
C12 C15 1.381260
C13 C14 1.385286
C13 H20 1.081502
C14 C16 1.389144
C15 C16 1.386829
C15 H21 1.081181
C17 H22 1.080637
C18 H24 1.086058
C18 H25 1.088978
C18 H23 1.088664
C19 H28 1.087742
C19 H26 1.088270
C19 H27 1.085566

Solvation input

CPCM Dielectric -0.03096318Eh

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 -2869.75096000 Eh
Nuclear Repulsion 2308.44719783 Eh
Electronic Energy -5178.19815783 Eh
One Electron Energy -8550.36262721 Eh
Two Electron Energy 3372.16446938 Eh
Potential Energy -5733.24958530 Eh
Kinetic Energy 2863.49862530 Eh
Virial Ratio 2.00218346
Dispersion correction -0.018398480 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.46233 15.78079 0.31846
y -9.44435 7.55168 -1.89266
z 5.52701 -6.46077 -0.93376
μ [Debye] 5.42511

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75096 Eh
Final Single Point Energy -2869.76935848
CPCM Dielectric -0.03096318 Eh
Nuclear Repulsion 2308.44719783 Eh
Dispersion correction -0.018398480 Eh

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