GENERAL INFO

Title: Tetrachlorvinphos_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390751
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 1.726183
Cl2 C14 1.717821
Cl3 C16 1.715995
Cl4 C17 1.714495
P5 O9 1.471631
P5 O8 1.587545
P5 O7 1.578478
P5 O6 1.622585
O6 C11 1.369628
O7 C18 1.433573
O8 C19 1.434804
C10 C13 1.392401
C10 C11 1.474156
C10 C12 1.393489
C11 C17 1.325603
C12 C15 1.385415
C13 C14 1.381024
C13 H20 1.082138
C14 C16 1.391815
C15 H21 1.081145
C15 C16 1.383265
C17 H22 1.080770
C18 H24 1.086836
C18 H25 1.089842
C18 H23 1.089174
C19 H28 1.089879
C19 H26 1.088778
C19 H27 1.086895

Solvation input

CPCM Dielectric -0.02475720Eh

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 -2869.76115198 Eh
Nuclear Repulsion 2279.27726048 Eh
Electronic Energy -5149.03841246 Eh
One Electron Energy -8492.61455358 Eh
Two Electron Energy 3343.57614112 Eh
Potential Energy -5733.24827597 Eh
Kinetic Energy 2863.48712399 Eh
Virial Ratio 2.00219104
Dispersion correction -0.017289783 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -23.51892 22.00476 -1.51416
y -4.84127 5.57710 0.73583
z 2.63029 -3.79123 -1.16094
μ [Debye] 5.19790

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76115198 Eh
Final Single Point Energy -2869.77844176
CPCM Dielectric -0.0247572 Eh
Nuclear Repulsion 2279.27726048 Eh
Dispersion correction -0.017289783 Eh

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