GENERAL INFO

Title: Tetrachlorvinphos_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390690
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 1.723430
Cl2 C14 1.717857
Cl3 C16 1.715778
Cl4 C17 1.716184
P5 O8 1.579018
P5 O9 1.474521
P5 O7 1.585692
P5 O6 1.622972
O6 C11 1.370890
O7 C18 1.436829
O8 C19 1.436643
C10 C11 1.475730
C10 C12 1.394839
C10 C13 1.392055
C11 C17 1.325682
C12 C15 1.384897
C13 C14 1.381975
C13 H20 1.081974
C14 C16 1.391009
C15 H21 1.081274
C15 C16 1.383838
C17 H22 1.080239
C18 H23 1.086003
C18 H25 1.089029
C18 H24 1.089097
C19 H27 1.088822
C19 H26 1.086105
C19 H28 1.089212

Solvation input

CPCM Dielectric -0.03039393Eh

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 -2869.74984355 Eh
Nuclear Repulsion 2305.35346004 Eh
Electronic Energy -5175.10330359 Eh
One Electron Energy -8544.06865198 Eh
Two Electron Energy 3368.96534839 Eh
Potential Energy -5733.22092537 Eh
Kinetic Energy 2863.47108182 Eh
Virial Ratio 2.00219271
Dispersion correction -0.018507486 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.78329 18.34215 -0.44114
y -7.43661 6.94653 -0.49008
z 1.71580 0.55605 2.27185
μ [Debye] 6.01288

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.74984355 Eh
Final Single Point Energy -2869.76835103
CPCM Dielectric -0.03039393 Eh
Nuclear Repulsion 2305.35346004 Eh
Dispersion correction -0.018507486 Eh

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