GENERAL INFO

Title: Tetrachlorvinphos_CONF82_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390664
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 1.721331
Cl2 C14 1.716507
Cl3 C16 1.715786
Cl4 C17 1.714807
P5 O7 1.575753
P5 O6 1.624500
P5 O9 1.474455
P5 O8 1.583183
O6 C11 1.371128
O7 C18 1.437121
O8 C19 1.434446
C10 C13 1.387663
C10 C12 1.393653
C10 C11 1.474188
C11 C17 1.325878
C12 C15 1.380980
C13 H20 1.081612
C13 C14 1.385219
C14 C16 1.388534
C15 C16 1.386848
C15 H21 1.081186
C17 H22 1.080786
C18 H24 1.085956
C18 H25 1.088992
C18 H23 1.088718
C19 H27 1.086845
C19 H26 1.087211
C19 H28 1.086432

Solvation input

CPCM Dielectric -0.03126258Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2869.75099768 Eh
Nuclear Repulsion 2306.31827845 Eh
Electronic Energy -5176.06927613 Eh
One Electron Energy -8545.98170843 Eh
Two Electron Energy 3369.91243231 Eh
Potential Energy -5733.26136022 Eh
Kinetic Energy 2863.51036254 Eh
Virial Ratio 2.00217937
Dispersion correction -0.018399408 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.51523 15.33007 0.81483
y -9.10757 7.12779 -1.97978
z 6.28850 -6.78358 -0.49508
μ [Debye] 5.58537

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75099768 Eh
Final Single Point Energy -2869.76939708
CPCM Dielectric -0.03126258 Eh
Nuclear Repulsion 2306.31827845 Eh
Dispersion correction -0.018399408 Eh

Report data Creative Commons License
This HTML file Creative Commons License