GENERAL INFO

Title: Tetrachlorvinphos_CONF87_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390661
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 1.723798
Cl2 C14 1.717398
Cl3 C16 1.715872
Cl4 C17 1.715804
P5 O8 1.579949
P5 O9 1.473830
P5 O7 1.577058
P5 O6 1.628359
O6 C11 1.370942
O7 C18 1.436314
O8 C19 1.437658
C10 C13 1.390985
C10 C11 1.475510
C10 C12 1.392361
C11 C17 1.325243
C12 C15 1.385795
C13 C14 1.380560
C13 H20 1.081930
C14 C16 1.391904
C15 H21 1.081035
C15 C16 1.383391
C17 H22 1.080640
C18 H24 1.088671
C18 H23 1.085931
C18 H25 1.089513
C19 H28 1.089467
C19 H27 1.089244
C19 H26 1.086294

Solvation input

CPCM Dielectric -0.03008989Eh

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 -2869.74992382 Eh
Nuclear Repulsion 2285.91391932 Eh
Electronic Energy -5155.66384314 Eh
One Electron Energy -8506.04702214 Eh
Two Electron Energy 3350.38317900 Eh
Potential Energy -5733.23411520 Eh
Kinetic Energy 2863.48419137 Eh
Virial Ratio 2.00218815
Dispersion correction -0.017536077 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.27228 21.86905 -1.40323
y -0.67078 1.16811 0.49733
z -2.67390 4.01493 1.34102
μ [Debye] 5.09295

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.74992382 Eh
Final Single Point Energy -2869.7674599
CPCM Dielectric -0.03008989 Eh
Nuclear Repulsion 2285.91391932 Eh
Dispersion correction -0.017536077 Eh

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