GENERAL INFO

Title: Tetrachlorvinphos_CONF19_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390815
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 1.719884
Cl2 C14 1.716462
Cl3 C16 1.713776
Cl4 C17 1.712914
P5 O9 1.467056
P5 O6 1.627834
P5 O8 1.587999
P5 O7 1.588080
O6 C11 1.364438
O7 C18 1.427298
O8 C19 1.425911
C10 C13 1.392661
C10 C11 1.475202
C10 C12 1.394857
C11 C17 1.327340
C12 C15 1.385151
C13 C14 1.382003
C13 H20 1.081283
C14 C16 1.390817
C15 H21 1.080494
C15 C16 1.383843
C17 H22 1.079447
C18 H23 1.086632
C18 H25 1.090120
C18 H24 1.091131
C19 H28 1.089532
C19 H26 1.087148
C19 H27 1.090244

Total SCF energy

Value Units
Total Energy -2869.74190351 Eh
Nuclear Repulsion 2284.39383606 Eh
Electronic Energy -5154.13573958 Eh
One Electron Energy -8502.36094569 Eh
Two Electron Energy 3348.22520611 Eh
Potential Energy -5733.28100937 Eh
Kinetic Energy 2863.53910586 Eh
Virial Ratio 2.00216613
Dispersion correction -0.017136855 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.57472 19.22223 -0.35249
y -3.82358 3.88080 0.05721
z -6.61567 6.34260 -0.27307
μ [Debye] 1.14266

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.74190351 Eh
Final Single Point Energy -2869.75904037
Nuclear Repulsion 2284.39383606 Eh
Dispersion correction -0.017136855 Eh

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