GENERAL INFO

Title: Tetrachlorvinphos_CONF74_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390728
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 1.720681
Cl2 C14 1.717219
Cl3 C16 1.716607
Cl4 C17 1.716003
P5 O7 1.577597
P5 O6 1.624527
P5 O9 1.471103
P5 O8 1.586216
O6 C11 1.366725
O7 C18 1.433193
O8 C19 1.431793
C10 C13 1.387794
C10 C12 1.393738
C10 C11 1.476002
C11 C17 1.325927
C12 C15 1.381663
C13 C14 1.385258
C13 H20 1.081733
C14 C16 1.389433
C15 C16 1.386673
C15 H21 1.081368
C17 H22 1.080860
C18 H25 1.086883
C18 H23 1.090044
C18 H24 1.089565
C19 H27 1.090292
C19 H26 1.087296
C19 H28 1.089625

Solvation input

CPCM Dielectric -0.02479903Eh

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 -2869.76097914 Eh
Nuclear Repulsion 2305.57781500 Eh
Electronic Energy -5175.33879415 Eh
One Electron Energy -8544.65144928 Eh
Two Electron Energy 3369.31265513 Eh
Potential Energy -5733.26264080 Eh
Kinetic Energy 2863.50166165 Eh
Virial Ratio 2.00218590
Dispersion correction -0.018237146 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.74639 15.96600 0.21961
y -9.64183 7.84565 -1.79618
z 5.73387 -6.51892 -0.78505
μ [Debye] 5.01372

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76097914 Eh
Final Single Point Energy -2869.77921629
CPCM Dielectric -0.02479903 Eh
Nuclear Repulsion 2305.577815 Eh
Dispersion correction -0.018237146 Eh

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