GENERAL INFO

Title: Tetrachlorvinphos_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390712
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 1.723696
Cl2 C14 1.717316
Cl3 C16 1.716140
Cl4 C17 1.714343
P5 O9 1.471305
P5 O6 1.616690
P5 O7 1.583234
P5 O8 1.588258
O6 C11 1.367757
O7 C18 1.434970
O8 C19 1.433595
C10 C11 1.472867
C10 C13 1.388799
C10 C12 1.394008
C11 C17 1.327031
C12 C15 1.381653
C13 C14 1.384488
C13 H20 1.081699
C14 C16 1.389234
C15 C16 1.386734
C15 H21 1.081312
C17 H22 1.081005
C18 H24 1.086578
C18 H23 1.089492
C18 H25 1.090171
C19 H26 1.087212
C19 H28 1.089829
C19 H27 1.089664

Solvation input

CPCM Dielectric -0.02631441Eh

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 -2869.76124023 Eh
Nuclear Repulsion 2292.02511907 Eh
Electronic Energy -5161.78635930 Eh
One Electron Energy -8517.45727462 Eh
Two Electron Energy 3355.67091532 Eh
Potential Energy -5733.25652065 Eh
Kinetic Energy 2863.49528042 Eh
Virial Ratio 2.00218822
Dispersion correction -0.017188484 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.05197 15.71898 1.66701
y -10.42317 9.52656 -0.89661
z -6.35631 5.57178 -0.78453
μ [Debye] 5.20809

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76124023 Eh
Final Single Point Energy -2869.77842871
CPCM Dielectric -0.02631441 Eh
Nuclear Repulsion 2292.02511907 Eh
Dispersion correction -0.017188484 Eh

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