GENERAL INFO

Title: Tetrachlorvinphos_CONF118_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390817
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 1.717816
Cl2 C14 1.714742
Cl3 C16 1.714192
Cl4 C17 1.712979
P5 O7 1.586666
P5 O6 1.624369
P5 O8 1.587096
P5 O9 1.469050
O6 C11 1.363398
O7 C18 1.427017
O8 C19 1.425084
C10 C13 1.388267
C10 C12 1.393276
C10 C11 1.476340
C11 C17 1.325462
C12 C15 1.382376
C13 H20 1.081047
C13 C14 1.385909
C14 C16 1.390160
C15 C16 1.386903
C15 H21 1.080568
C17 H22 1.080040
C18 H24 1.090434
C18 H25 1.090241
C18 H23 1.086717
C19 H26 1.089727
C19 H28 1.090600
C19 H27 1.086811

Total SCF energy

Value Units
Total Energy -2869.74346892 Eh
Nuclear Repulsion 2281.24105016 Eh
Electronic Energy -5150.98451907 Eh
One Electron Energy -8496.05902141 Eh
Two Electron Energy 3345.07450234 Eh
Potential Energy -5733.30175690 Eh
Kinetic Energy 2863.55828799 Eh
Virial Ratio 2.00215996
Dispersion correction -0.016944961 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.01493 18.77868 -0.23625
y -2.81323 2.35301 -0.46022
z 9.80225 -9.59468 0.20757
μ [Debye] 1.41681

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.74346892 Eh
Final Single Point Energy -2869.76041388
Nuclear Repulsion 2281.24105016 Eh
Dispersion correction -0.016944961 Eh

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