GENERAL INFO

Title: Tetrachlorvinphos_CONF63_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390739
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 1.722638
Cl2 C14 1.717416
Cl3 C16 1.716747
Cl4 C17 1.714213
P5 O8 1.583248
P5 O6 1.615107
P5 O9 1.471515
P5 O7 1.587900
O6 C11 1.367107
O7 C18 1.434534
O8 C19 1.435282
C10 C11 1.473223
C10 C13 1.388791
C10 C12 1.394521
C11 C17 1.327551
C12 C15 1.382036
C13 C14 1.384541
C13 H20 1.081876
C14 C16 1.389062
C15 C16 1.386421
C15 H21 1.081451
C17 H22 1.080854
C18 H24 1.088801
C18 H23 1.089077
C18 H25 1.086483
C19 H27 1.090328
C19 H28 1.089831
C19 H26 1.086703

Solvation input

CPCM Dielectric -0.02615959Eh

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 -2869.76170719 Eh
Nuclear Repulsion 2280.39266179 Eh
Electronic Energy -5150.15436899 Eh
One Electron Energy -8494.39214582 Eh
Two Electron Energy 3344.23777684 Eh
Potential Energy -5733.26146832 Eh
Kinetic Energy 2863.49976112 Eh
Virial Ratio 2.00218682
Dispersion correction -0.016743252 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.63478 20.20811 0.57333
y -0.40367 1.65428 1.25061
z -9.48586 8.08065 -1.40522
μ [Debye] 4.99861

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76170719 Eh
Final Single Point Energy -2869.77845045
CPCM Dielectric -0.02615959 Eh
Nuclear Repulsion 2280.39266179 Eh
Dispersion correction -0.016743252 Eh

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