GENERAL INFO

Title: Tetrachlorvinphos_CONF89_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390660
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 1.722974
Cl2 C14 1.717097
Cl3 C16 1.715926
Cl4 C17 1.713306
P5 O6 1.612453
P5 O9 1.474660
P5 O7 1.583590
P5 O8 1.582816
O6 C11 1.370928
O7 C18 1.436311
O8 C19 1.437899
C10 C11 1.472647
C10 C13 1.389447
C10 C12 1.394512
C11 C17 1.327306
C12 C15 1.382258
C13 H20 1.081622
C13 C14 1.383947
C14 C16 1.389296
C15 C16 1.385499
C15 H21 1.081126
C17 H22 1.080880
C18 H24 1.088690
C18 H25 1.087726
C18 H23 1.087611
C19 H28 1.089555
C19 H27 1.089087
C19 H26 1.086147

Solvation input

CPCM Dielectric -0.03343303Eh

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 -2869.75115479 Eh
Nuclear Repulsion 2292.11893721 Eh
Electronic Energy -5161.87009200 Eh
One Electron Energy -8517.55363986 Eh
Two Electron Energy 3355.68354786 Eh
Potential Energy -5733.25143807 Eh
Kinetic Energy 2863.50028328 Eh
Virial Ratio 2.00218295
Dispersion correction -0.017486523 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.51679 16.97186 1.45507
y -4.76129 5.03179 0.27050
z 10.27960 -8.63511 1.64449
μ [Debye] 5.62350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75115479 Eh
Final Single Point Energy -2869.76864131
CPCM Dielectric -0.03343303 Eh
Nuclear Repulsion 2292.11893721 Eh
Dispersion correction -0.017486523 Eh

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