GENERAL INFO

Title: Tetrachlorvinphos_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390691
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 1.723464
Cl2 C14 1.716942
Cl3 C16 1.715763
Cl4 C17 1.715403
P5 O9 1.473638
P5 O7 1.579301
P5 O8 1.584874
P5 O6 1.621818
O6 C11 1.370719
O7 C18 1.436330
O8 C19 1.434228
C10 C12 1.394326
C10 C13 1.392445
C10 C11 1.474668
C11 C17 1.325497
C12 C15 1.385222
C13 C14 1.381292
C13 H20 1.081924
C14 C16 1.391016
C15 H21 1.081009
C15 C16 1.383068
C17 H22 1.080439
C18 H23 1.086315
C18 H25 1.088380
C18 H24 1.089458
C19 H28 1.086308
C19 H26 1.089272
C19 H27 1.088879

Solvation input

CPCM Dielectric -0.03012157Eh

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 -2869.75014093 Eh
Nuclear Repulsion 2296.56525513 Eh
Electronic Energy -5166.31539606 Eh
One Electron Energy -8526.72801354 Eh
Two Electron Energy 3360.41261747 Eh
Potential Energy -5733.23788724 Eh
Kinetic Energy 2863.48774631 Eh
Virial Ratio 2.00218698
Dispersion correction -0.018061881 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.32724 19.18629 -1.14095
y -6.98670 6.79081 -0.19589
z 2.09888 -4.11135 -2.01247
μ [Debye] 5.90122

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75014093 Eh
Final Single Point Energy -2869.76820281
CPCM Dielectric -0.03012157 Eh
Nuclear Repulsion 2296.56525513 Eh
Dispersion correction -0.018061881 Eh

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