GENERAL INFO

Title: Tetrachlorvinphos_CONF103_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390768
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 1.722146
Cl2 C14 1.717936
Cl3 C16 1.716250
Cl4 C17 1.717404
P5 O9 1.473728
P5 O8 1.583205
P5 O7 1.580897
P5 O6 1.621001
O6 C11 1.365192
O7 C18 1.435064
O8 C19 1.435200
C10 C11 1.478583
C10 C12 1.393032
C10 C13 1.391198
C11 C17 1.325223
C12 C15 1.385136
C13 C14 1.382155
C13 H20 1.082148
C14 C16 1.391536
C15 H21 1.081311
C15 C16 1.383728
C17 H22 1.080555
C18 H25 1.089773
C18 H23 1.086097
C18 H24 1.089162
C19 H26 1.089781
C19 H27 1.090200
C19 H28 1.086715

Solvation input

CPCM Dielectric -0.02332606Eh

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 -2869.75904695 Eh
Nuclear Repulsion 2293.51303339 Eh
Electronic Energy -5163.27208034 Eh
One Electron Energy -8520.95018922 Eh
Two Electron Energy 3357.67810888 Eh
Potential Energy -5733.25370346 Eh
Kinetic Energy 2863.49465651 Eh
Virial Ratio 2.00218767
Dispersion correction -0.017591035 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.41876 18.12156 -0.29720
y -7.02700 6.60033 -0.42667
z -4.73029 5.23291 0.50262
μ [Debye] 1.83821

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75904695 Eh
Final Single Point Energy -2869.77663799
CPCM Dielectric -0.02332606 Eh
Nuclear Repulsion 2293.51303339 Eh
Dispersion correction -0.017591035 Eh

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