GENERAL INFO

Title: Tetrachlorvinphos_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390816
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 1.723671
Cl2 C14 1.714334
Cl3 C16 1.713590
Cl4 C17 1.713661
P5 O9 1.463061
P5 O7 1.581332
P5 O8 1.588442
P5 O6 1.637282
O6 C11 1.359248
O7 C18 1.424397
O8 C19 1.425865
C10 C13 1.387602
C10 C11 1.476272
C10 C12 1.392672
C11 C17 1.329384
C12 C15 1.381307
C13 C14 1.384305
C13 H20 1.081001
C14 C16 1.389200
C15 H21 1.080488
C15 C16 1.386232
C17 H22 1.079896
C18 H24 1.089580
C18 H25 1.086706
C18 H23 1.089240
C19 H28 1.090163
C19 H26 1.089455
C19 H27 1.087001

Total SCF energy

Value Units
Total Energy -2869.74191905 Eh
Nuclear Repulsion 2273.88575122 Eh
Electronic Energy -5143.62767027 Eh
One Electron Energy -8481.40622811 Eh
Two Electron Energy 3337.77855784 Eh
Potential Energy -5733.28854122 Eh
Kinetic Energy 2863.54662217 Eh
Virial Ratio 2.00216350
Dispersion correction -0.017000582 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.70725 22.59663 -1.11062
y -4.75971 4.94725 0.18754
z 2.86243 -3.44184 -0.57941
μ [Debye] 3.21954

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.74191905 Eh
Final Single Point Energy -2869.75891963
Nuclear Repulsion 2273.88575122 Eh
Dispersion correction -0.017000582 Eh

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