GENERAL INFO

Title: Tetrachlorvinphos_CONF58_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390683
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 1.724159
Cl2 C14 1.717660
Cl3 C16 1.715120
Cl4 C17 1.714539
P5 O7 1.577381
P5 O9 1.473323
P5 O8 1.579610
P5 O6 1.627865
O6 C11 1.372662
O7 C18 1.436020
O8 C19 1.438562
C10 C11 1.473275
C10 C12 1.394657
C10 C13 1.393296
C11 C17 1.326105
C12 C15 1.385715
C13 C14 1.380481
C13 H20 1.082158
C14 C16 1.391241
C15 C16 1.383356
C15 H21 1.081176
C17 H22 1.080115
C18 H25 1.089456
C18 H24 1.088673
C18 H23 1.086410
C19 H27 1.089460
C19 H28 1.088373
C19 H26 1.086013

Solvation input

CPCM Dielectric -0.03378915Eh

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 -2869.75221899 Eh
Nuclear Repulsion 2284.65043843 Eh
Electronic Energy -5154.40265742 Eh
One Electron Energy -8503.16456782 Eh
Two Electron Energy 3348.76191040 Eh
Potential Energy -5733.24052616 Eh
Kinetic Energy 2863.48830717 Eh
Virial Ratio 2.00218751
Dispersion correction -0.017651487 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.48633 19.45600 -0.03033
y 0.76475 0.70461 1.46937
z 10.38434 -8.76049 1.62385
μ [Debye] 5.56697

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75221899 Eh
Final Single Point Energy -2869.76987048
CPCM Dielectric -0.03378915 Eh
Nuclear Repulsion 2284.65043843 Eh
Dispersion correction -0.017651487 Eh

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