GENERAL INFO

Title: Tetrachlorvinphos_CONF57_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390744
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 1.724553
Cl2 C14 1.718271
Cl3 C16 1.716191
Cl4 C17 1.715139
P5 O7 1.576975
P5 O9 1.470497
P5 O8 1.581675
P5 O6 1.630423
O6 C11 1.369549
O7 C18 1.433577
O8 C19 1.435874
C10 C11 1.474048
C10 C12 1.394676
C10 C13 1.393465
C11 C17 1.325912
C12 C15 1.385701
C13 C14 1.380357
C13 H20 1.082123
C14 C16 1.391041
C15 C16 1.383105
C15 H21 1.081281
C17 H22 1.079762
C18 H23 1.089803
C18 H25 1.089114
C18 H24 1.086831
C19 H26 1.089947
C19 H27 1.088920
C19 H28 1.086791

Solvation input

CPCM Dielectric -0.02736761Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2869.76210006 Eh
Nuclear Repulsion 2282.47164733 Eh
Electronic Energy -5152.23374738 Eh
One Electron Energy -8498.71667910 Eh
Two Electron Energy 3346.48293172 Eh
Potential Energy -5733.24933912 Eh
Kinetic Energy 2863.48723907 Eh
Virial Ratio 2.00219134
Dispersion correction -0.017593436 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.57879 19.52338 -0.05541
y 0.69024 0.64968 1.33992
z 10.43819 -8.92532 1.51287
μ [Debye] 5.13872

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76210006 Eh
Final Single Point Energy -2869.77969349
CPCM Dielectric -0.02736761 Eh
Nuclear Repulsion 2282.47164733 Eh
Dispersion correction -0.017593436 Eh

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