GENERAL INFO

Title: Tetrachlorvinphos_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390679
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 1.722725
Cl2 C14 1.717210
Cl3 C16 1.716279
Cl4 C17 1.713996
P5 O8 1.582430
P5 O6 1.613603
P5 O9 1.473893
P5 O7 1.585842
O6 C11 1.370942
O7 C18 1.436561
O8 C19 1.437651
C10 C11 1.472325
C10 C13 1.389031
C10 C12 1.394454
C11 C17 1.327263
C12 C15 1.382007
C13 C14 1.384205
C13 H20 1.081686
C14 C16 1.389068
C15 C16 1.386196
C15 H21 1.081331
C17 H22 1.080697
C18 H24 1.088901
C18 H23 1.089174
C18 H25 1.086686
C19 H27 1.089604
C19 H28 1.089386
C19 H26 1.086055

Solvation input

CPCM Dielectric -0.03200544Eh

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 -2869.75133746 Eh
Nuclear Repulsion 2281.02879940 Eh
Electronic Energy -5150.78013686 Eh
One Electron Energy -8495.73266013 Eh
Two Electron Energy 3344.95252327 Eh
Potential Energy -5733.25129620 Eh
Kinetic Energy 2863.49995874 Eh
Virial Ratio 2.00218313
Dispersion correction -0.016732078 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.67837 20.30387 0.62550
y -0.35913 1.76176 1.40264
z -9.47238 7.99215 -1.48022
μ [Debye] 5.42166

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75133746 Eh
Final Single Point Energy -2869.76806954
CPCM Dielectric -0.03200544 Eh
Nuclear Repulsion 2281.0287994 Eh
Dispersion correction -0.016732078 Eh

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