GENERAL INFO

Title: Tetrachlorvinphos_CONF81_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390725
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 1.725389
Cl2 C14 1.717902
Cl3 C16 1.715816
Cl4 C17 1.713929
P5 O6 1.617850
P5 O8 1.580513
P5 O7 1.589165
P5 O9 1.471578
O6 C11 1.371205
O7 C18 1.434621
O8 C19 1.435280
C10 C13 1.392011
C10 C12 1.393769
C10 C11 1.474967
C11 C17 1.325602
C12 C15 1.385517
C13 H20 1.082380
C13 C14 1.381458
C14 C16 1.391277
C15 C16 1.383604
C15 H21 1.081373
C17 H22 1.080738
C18 H23 1.090816
C18 H24 1.089774
C18 H25 1.087113
C19 H26 1.089384
C19 H27 1.090465
C19 H28 1.086591

Solvation input

CPCM Dielectric -0.02682265Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2869.76114576 Eh
Nuclear Repulsion 2301.37843141 Eh
Electronic Energy -5171.13957717 Eh
One Electron Energy -8535.87401465 Eh
Two Electron Energy 3364.73443748 Eh
Potential Energy -5733.24269683 Eh
Kinetic Energy 2863.48155106 Eh
Virial Ratio 2.00219299
Dispersion correction -0.018097227 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.61678 15.87541 1.25863
y -10.09149 9.41479 -0.67670
z 1.57564 -0.10358 1.47205
μ [Debye] 5.21471

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76114576 Eh
Final Single Point Energy -2869.77924299
CPCM Dielectric -0.02682265 Eh
Nuclear Repulsion 2301.37843141 Eh
Dispersion correction -0.018097227 Eh

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