GENERAL INFO

Title: Tetrachlorvinphos_CONF105_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390706
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 1.722973
Cl2 C14 1.717717
Cl3 C16 1.716030
Cl4 C17 1.715823
P5 O9 1.476666
P5 O8 1.580049
P5 O7 1.582373
P5 O6 1.621349
O6 C11 1.372152
O7 C18 1.437097
O8 C19 1.435591
C10 C13 1.391800
C10 C11 1.475994
C10 C12 1.393087
C11 C17 1.324903
C12 C15 1.385557
C13 C14 1.381122
C13 H20 1.081989
C14 C16 1.391895
C15 H21 1.080939
C15 C16 1.382865
C17 H22 1.080713
C18 H24 1.085794
C18 H25 1.089111
C18 H23 1.088604
C19 H28 1.088408
C19 H26 1.085408
C19 H27 1.088894

Solvation input

CPCM Dielectric -0.02836925Eh

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 -2869.74896898 Eh
Nuclear Repulsion 2283.70356379 Eh
Electronic Energy -5153.45253277 Eh
One Electron Energy -8501.76362487 Eh
Two Electron Energy 3348.31109210 Eh
Potential Energy -5733.24383620 Eh
Kinetic Energy 2863.49486722 Eh
Virial Ratio 2.00218408
Dispersion correction -0.017009149 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.50666 17.84792 -0.65874
y -8.45001 8.21327 -0.23674
z 7.19608 -7.64486 -0.44878
μ [Debye] 2.11350

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.74896898 Eh
Final Single Point Energy -2869.76597813
CPCM Dielectric -0.02836925 Eh
Nuclear Repulsion 2283.70356379 Eh
Dispersion correction -0.017009149 Eh

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