GENERAL INFO

Title: Tetrachlorvinphos_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390763
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 1.723462
Cl2 C14 1.718332
Cl3 C16 1.716216
Cl4 C17 1.716238
P5 O7 1.584338
P5 O9 1.473161
P5 O6 1.622205
P5 O8 1.582243
O6 C11 1.367038
O7 C18 1.435128
O8 C19 1.433418
C10 C11 1.476000
C10 C13 1.392428
C10 C12 1.394766
C11 C17 1.326531
C12 C15 1.384810
C13 C14 1.382105
C13 H20 1.081846
C14 C16 1.390561
C15 C16 1.383830
C15 H21 1.081245
C17 H22 1.080399
C18 H23 1.086545
C18 H24 1.090351
C18 H25 1.089838
C19 H26 1.086722
C19 H27 1.089716
C19 H28 1.089257

Solvation input

CPCM Dielectric -0.02229492Eh

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 -2869.76068607 Eh
Nuclear Repulsion 2283.77014012 Eh
Electronic Energy -5153.53082619 Eh
One Electron Energy -8501.53451795 Eh
Two Electron Energy 3348.00369177 Eh
Potential Energy -5733.24732443 Eh
Kinetic Energy 2863.48663836 Eh
Virial Ratio 2.00219105
Dispersion correction -0.017244390 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.43683 19.10049 -0.33634
y -3.60641 3.92288 0.31648
z -6.73724 6.41450 -0.32274
μ [Debye] 1.43210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76068607 Eh
Final Single Point Energy -2869.77793046
CPCM Dielectric -0.02229492 Eh
Nuclear Repulsion 2283.77014012 Eh
Dispersion correction -0.017244390 Eh

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