GENERAL INFO

Title: Tetrachlorvinphos_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390738
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 1.722928
Cl2 C14 1.717829
Cl3 C16 1.716404
Cl4 C17 1.714225
P5 O8 1.582313
P5 O6 1.615843
P5 O9 1.471466
P5 O7 1.587660
O6 C11 1.366265
O7 C18 1.434714
O8 C19 1.435116
C10 C11 1.473595
C10 C13 1.389136
C10 C12 1.394784
C11 C17 1.328062
C12 C15 1.382012
C13 C14 1.384811
C13 H20 1.081778
C14 C16 1.389012
C15 C16 1.386332
C15 H21 1.081312
C17 H22 1.080864
C18 H24 1.089086
C18 H23 1.089466
C18 H25 1.086952
C19 H28 1.090272
C19 H26 1.089651
C19 H27 1.086640

Solvation input

CPCM Dielectric -0.02585065Eh

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 -2869.76125191 Eh
Nuclear Repulsion 2281.20672582 Eh
Electronic Energy -5150.96797773 Eh
One Electron Energy -8496.00775471 Eh
Two Electron Energy 3345.03977698 Eh
Potential Energy -5733.25560670 Eh
Kinetic Energy 2863.49435479 Eh
Virial Ratio 2.00218855
Dispersion correction -0.016745295 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.35695 19.97019 0.61324
y -0.51195 1.66707 1.15512
z -9.63166 8.25146 -1.38019
μ [Debye] 4.83296

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76125191 Eh
Final Single Point Energy -2869.7779972
CPCM Dielectric -0.02585065 Eh
Nuclear Repulsion 2281.20672582 Eh
Dispersion correction -0.016745295 Eh

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