GENERAL INFO

Title: Tetrachlorvinphos_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390745
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 1.724695
Cl2 C14 1.717613
Cl3 C16 1.716031
Cl4 C17 1.713113
P5 O6 1.617798
P5 O8 1.582291
P5 O7 1.589432
P5 O9 1.472094
O6 C11 1.371553
O7 C18 1.433697
O8 C19 1.434281
C10 C12 1.393326
C10 C13 1.391453
C10 C11 1.474229
C11 C17 1.325597
C12 C15 1.385069
C13 C14 1.381625
C13 H20 1.082333
C14 C16 1.390826
C15 C16 1.383948
C15 H21 1.081302
C17 H22 1.080808
C18 H25 1.089538
C18 H24 1.090441
C18 H23 1.086889
C19 H27 1.089838
C19 H28 1.090159
C19 H26 1.086638

Solvation input

CPCM Dielectric -0.02604595Eh

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 -2869.76092351 Eh
Nuclear Repulsion 2298.71272585 Eh
Electronic Energy -5168.47364936 Eh
One Electron Energy -8530.64800003 Eh
Two Electron Energy 3362.17435067 Eh
Potential Energy -5733.25578112 Eh
Kinetic Energy 2863.49485761 Eh
Virial Ratio 2.00218826
Dispersion correction -0.017883542 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.95885 16.91218 0.95333
y -9.92057 9.10653 -0.81403
z 0.27618 1.24972 1.52590
μ [Debye] 5.01956

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76092351 Eh
Final Single Point Energy -2869.77880706
CPCM Dielectric -0.02604595 Eh
Nuclear Repulsion 2298.71272585 Eh
Dispersion correction -0.017883542 Eh

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