GENERAL INFO

Title: Tetrachlorvinphos_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390666
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 1.720871
Cl2 C14 1.717090
Cl3 C16 1.715983
Cl4 C17 1.715305
P5 O7 1.575692
P5 O6 1.623618
P5 O9 1.473875
P5 O8 1.584262
O6 C11 1.372088
O7 C18 1.436166
O8 C19 1.434556
C10 C13 1.387446
C10 C12 1.393443
C10 C11 1.475031
C11 C17 1.325256
C12 C15 1.380983
C13 H20 1.081617
C13 C14 1.385382
C14 C16 1.388793
C15 H21 1.081198
C15 C16 1.386952
C17 H22 1.080667
C18 H23 1.086182
C18 H24 1.089097
C18 H25 1.088918
C19 H28 1.089009
C19 H26 1.088668
C19 H27 1.087092

Solvation input

CPCM Dielectric -0.03067980Eh

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 -2869.75077305 Eh
Nuclear Repulsion 2308.48301927 Eh
Electronic Energy -5178.23379232 Eh
One Electron Energy -8550.48900874 Eh
Two Electron Energy 3372.25521642 Eh
Potential Energy -5733.25983579 Eh
Kinetic Energy 2863.50906274 Eh
Virial Ratio 2.00217974
Dispersion correction -0.018329480 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.06618 15.56911 0.50294
y -9.50599 7.48245 -2.02354
z 6.30879 -6.89768 -0.58889
μ [Debye] 5.50723

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75077305 Eh
Final Single Point Energy -2869.76910253
CPCM Dielectric -0.0306798 Eh
Nuclear Repulsion 2308.48301927 Eh
Dispersion correction -0.018329480 Eh

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