GENERAL INFO

Title: Tetrachlorvinphos_CONF53_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390686
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 1.724235
Cl2 C14 1.717629
Cl3 C16 1.715799
Cl4 C17 1.713391
P5 O6 1.616956
P5 O8 1.580514
P5 O7 1.586854
P5 O9 1.474250
O6 C11 1.376732
O7 C18 1.435835
O8 C19 1.436651
C10 C12 1.393135
C10 C13 1.390691
C10 C11 1.474561
C11 C17 1.324537
C12 C15 1.384550
C13 C14 1.382202
C13 H20 1.082221
C14 C16 1.390654
C15 C16 1.384109
C15 H21 1.081205
C17 H22 1.080923
C18 H23 1.089027
C18 H24 1.086293
C18 H25 1.089949
C19 H27 1.089143
C19 H28 1.089409
C19 H26 1.085984

Solvation input

CPCM Dielectric -0.03218374Eh

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 -2869.75051797 Eh
Nuclear Repulsion 2306.08373776 Eh
Electronic Energy -5175.83425574 Eh
One Electron Energy -8545.37476355 Eh
Two Electron Energy 3369.54050781 Eh
Potential Energy -5733.25027817 Eh
Kinetic Energy 2863.49976020 Eh
Virial Ratio 2.00218291
Dispersion correction -0.018296852 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.58961 16.70939 1.11978
y -9.44364 8.64775 -0.79589
z 0.24597 1.38894 1.63491
μ [Debye] 5.42795

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.75051797 Eh
Final Single Point Energy -2869.76881482
CPCM Dielectric -0.03218374 Eh
Nuclear Repulsion 2306.08373776 Eh
Dispersion correction -0.018296852 Eh

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