GENERAL INFO

Title: Tetrachlorvinphos_CONF103_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390820
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 1.721467
Cl2 C14 1.713904
Cl3 C16 1.713656
Cl4 C17 1.711489
P5 O9 1.467840
P5 O8 1.586609
P5 O7 1.585678
P5 O6 1.622497
O6 C11 1.360581
O7 C18 1.426025
O8 C19 1.424972
C10 C11 1.479409
C10 C12 1.393165
C10 C13 1.391174
C11 C17 1.326245
C12 C15 1.385087
C13 C14 1.382407
C13 H20 1.080917
C14 C16 1.391715
C15 H21 1.080351
C15 C16 1.384123
C17 H22 1.079769
C18 H25 1.090143
C18 H23 1.086525
C18 H24 1.089405
C19 H28 1.086746
C19 H27 1.090668
C19 H26 1.090067

Total SCF energy

Value Units
Total Energy -2869.73930721 Eh
Nuclear Repulsion 2294.30360345 Eh
Electronic Energy -5164.04291066 Eh
One Electron Energy -8522.15528084 Eh
Two Electron Energy 3358.11237019 Eh
Potential Energy -5733.29756963 Eh
Kinetic Energy 2863.55826242 Eh
Virial Ratio 2.00215852
Dispersion correction -0.017566666 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.38804 18.07652 -0.31152
y -7.01085 6.61663 -0.39422
z -4.93137 5.12930 0.19794
μ [Debye] 1.37265

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.73930721 Eh
Final Single Point Energy -2869.75687387
Nuclear Repulsion 2294.30360345 Eh
Dispersion correction -0.017566666 Eh

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