GENERAL INFO

Title: Tetrachlorvinphos_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390727
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 1.720676
Cl2 C14 1.717226
Cl3 C16 1.716253
Cl4 C17 1.716777
P5 O6 1.622360
P5 O9 1.471766
P5 O7 1.578421
P5 O8 1.587778
O6 C11 1.367460
O7 C18 1.433408
O8 C19 1.431593
C10 C12 1.393509
C10 C13 1.387793
C10 C11 1.476228
C11 C17 1.325623
C12 C15 1.381717
C13 C14 1.384982
C13 H20 1.081700
C14 C16 1.389563
C15 H21 1.081298
C15 C16 1.386692
C17 H22 1.080715
C18 H23 1.089560
C18 H24 1.086929
C18 H25 1.090115
C19 H27 1.090422
C19 H28 1.089671
C19 H26 1.087162

Solvation input

CPCM Dielectric -0.02473912Eh

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 -2869.76116625 Eh
Nuclear Repulsion 2305.16866589 Eh
Electronic Energy -5174.92983215 Eh
One Electron Energy -8543.92454771 Eh
Two Electron Energy 3368.99471556 Eh
Potential Energy -5733.26170766 Eh
Kinetic Energy 2863.50054141 Eh
Virial Ratio 2.00218635
Dispersion correction -0.018095703 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.72870 16.59283 -0.13587
y -9.45808 7.87524 -1.58284
z 4.98716 -6.09162 -1.10446
μ [Debye] 4.91802

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76116625 Eh
Final Single Point Energy -2869.77926196
CPCM Dielectric -0.02473912 Eh
Nuclear Repulsion 2305.16866589 Eh
Dispersion correction -0.018095703 Eh

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