GENERAL INFO

Title: Tetrachlorvinphos_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390755
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 1.724113
Cl2 C14 1.718204
Cl3 C16 1.716317
Cl4 C17 1.715342
P5 O6 1.630181
P5 O7 1.577623
P5 O9 1.470604
P5 O8 1.583019
O6 C11 1.370188
O7 C18 1.434586
O8 C19 1.434710
C10 C11 1.474206
C10 C13 1.392251
C10 C12 1.394137
C11 C17 1.326315
C12 C15 1.385435
C13 H20 1.081893
C13 C14 1.381592
C14 C16 1.390637
C15 C16 1.383744
C15 H21 1.081283
C17 H22 1.080387
C18 H23 1.086375
C18 H24 1.088613
C18 H25 1.089174
C19 H26 1.089882
C19 H28 1.090202
C19 H27 1.087128

Solvation input

CPCM Dielectric -0.02569985Eh

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 -2869.76139932 Eh
Nuclear Repulsion 2275.32803813 Eh
Electronic Energy -5145.08943745 Eh
One Electron Energy -8484.55478024 Eh
Two Electron Energy 3339.46534280 Eh
Potential Energy -5733.23984930 Eh
Kinetic Energy 2863.47844998 Eh
Virial Ratio 2.00219417
Dispersion correction -0.017339171 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.08022 20.48385 -0.59637
y 5.92484 -4.09601 1.82883
z -4.39516 4.79003 0.39487
μ [Debye] 4.99139

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76139932 Eh
Final Single Point Energy -2869.77873849
CPCM Dielectric -0.02569985 Eh
Nuclear Repulsion 2275.32803813 Eh
Dispersion correction -0.017339171 Eh

Report data Creative Commons License
This HTML file Creative Commons License