GENERAL INFO

Title: Tetrachlorvinphos_CONF68_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390674
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 1.721487
Cl2 C14 1.716896
Cl3 C16 1.715555
Cl4 C17 1.716242
P5 O9 1.475920
P5 O7 1.581771
P5 O6 1.621715
P5 O8 1.581026
O6 C11 1.369422
O7 C18 1.437718
O8 C19 1.437103
C10 C11 1.475220
C10 C13 1.387648
C10 C12 1.393272
C11 C17 1.325351
C12 C15 1.381369
C13 C14 1.384860
C13 H20 1.081556
C14 C16 1.389377
C15 C16 1.386873
C15 H21 1.081162
C17 H22 1.080476
C18 H24 1.089286
C18 H23 1.089568
C18 H25 1.086282
C19 H26 1.089464
C19 H28 1.086578
C19 H27 1.089349

Solvation input

CPCM Dielectric -0.02922279Eh

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 -2869.75057193 Eh
Nuclear Repulsion 2287.33551629 Eh
Electronic Energy -5157.08608822 Eh
One Electron Energy -8508.90731044 Eh
Two Electron Energy 3351.82122222 Eh
Potential Energy -5733.24710254 Eh
Kinetic Energy 2863.49653062 Eh
Virial Ratio 2.00218406
Dispersion correction -0.017088765 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.82230 18.48675 -0.33555
y -5.50899 6.00220 0.49322
z -6.89723 6.39906 -0.49817
μ [Debye] 1.97546

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75057193 Eh
Final Single Point Energy -2869.7676607
CPCM Dielectric -0.02922279 Eh
Nuclear Repulsion 2287.33551629 Eh
Dispersion correction -0.017088765 Eh

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