GENERAL INFO

Title: Tetrachlorvinphos_CONF62_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390740
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 1.724913
Cl2 C14 1.717838
Cl3 C16 1.715939
Cl4 C17 1.713185
P5 O6 1.617469
P5 O9 1.471546
P5 O8 1.588342
P5 O7 1.581037
O6 C11 1.371954
O7 C18 1.434205
O8 C19 1.432834
C10 C13 1.390728
C10 C12 1.393366
C10 C11 1.475219
C11 C17 1.325026
C12 C15 1.384871
C13 C14 1.382104
C13 H20 1.082230
C14 C16 1.390981
C15 C16 1.383965
C15 H21 1.081268
C17 H22 1.080752
C18 H24 1.089364
C18 H25 1.086574
C18 H23 1.090058
C19 H26 1.088476
C19 H27 1.089509
C19 H28 1.085849

Solvation input

CPCM Dielectric -0.02652127Eh

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 -2869.76083885 Eh
Nuclear Repulsion 2302.78980664 Eh
Electronic Energy -5172.55064550 Eh
One Electron Energy -8538.70950929 Eh
Two Electron Energy 3366.15886379 Eh
Potential Energy -5733.26686794 Eh
Kinetic Energy 2863.50602908 Eh
Virial Ratio 2.00218432
Dispersion correction -0.018213272 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.75516 15.99621 1.24105
y -7.26650 5.56983 -1.69667
z 8.28062 -8.40904 -0.12842
μ [Debye] 5.35311

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76083885 Eh
Final Single Point Energy -2869.77905213
CPCM Dielectric -0.02652127 Eh
Nuclear Repulsion 2302.78980664 Eh
Dispersion correction -0.018213272 Eh

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