GENERAL INFO

Title: Tetrachlorvinphos_CONF22_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390700
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 1.723481
Cl2 C14 1.717697
Cl3 C16 1.715859
Cl4 C17 1.716262
P5 O8 1.577240
P5 O9 1.473255
P5 O7 1.581515
P5 O6 1.625845
O6 C11 1.367737
O7 C18 1.438080
O8 C19 1.436215
C10 C13 1.392170
C10 C11 1.475186
C10 C12 1.394168
C11 C17 1.326345
C12 C15 1.384204
C13 C14 1.382508
C13 H20 1.082458
C14 C16 1.390710
C15 H21 1.080979
C15 C16 1.383730
C17 H22 1.080346
C18 H24 1.085863
C18 H25 1.089417
C18 H23 1.089362
C19 H27 1.089439
C19 H26 1.086060
C19 H28 1.088891

Solvation input

CPCM Dielectric -0.03170660Eh

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 -2869.75125237 Eh
Nuclear Repulsion 2280.76007585 Eh
Electronic Energy -5150.51132822 Eh
One Electron Energy -8495.61253142 Eh
Two Electron Energy 3345.10120320 Eh
Potential Energy -5733.23260978 Eh
Kinetic Energy 2863.48135741 Eh
Virial Ratio 2.00218961
Dispersion correction -0.017207024 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.58652 21.43620 -1.15032
y 1.26773 0.38204 1.64977
z -3.80077 4.17499 0.37422
μ [Debye] 5.19983

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75125237 Eh
Final Single Point Energy -2869.7684594
CPCM Dielectric -0.0317066 Eh
Nuclear Repulsion 2280.76007585 Eh
Dispersion correction -0.017207024 Eh

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