GENERAL INFO

Title: Tetrachlorvinphos_CONF70_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390732
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 1.721702
Cl2 C14 1.717502
Cl3 C16 1.716158
Cl4 C17 1.716142
P5 O8 1.581640
P5 O7 1.582928
P5 O9 1.475209
P5 O6 1.623316
O6 C11 1.368337
O7 C18 1.436464
O8 C19 1.434969
C10 C12 1.393827
C10 C13 1.388417
C10 C11 1.475366
C11 C17 1.325926
C12 C15 1.382126
C13 C14 1.384708
C13 H20 1.081651
C14 C16 1.389817
C15 C16 1.386649
C15 H21 1.081291
C17 H22 1.080842
C18 H25 1.089553
C18 H24 1.090004
C18 H23 1.086489
C19 H27 1.086744
C19 H28 1.089524
C19 H26 1.089384

Solvation input

CPCM Dielectric -0.02271590Eh

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 -2869.76219723 Eh
Nuclear Repulsion 2290.72179041 Eh
Electronic Energy -5160.48398764 Eh
One Electron Energy -8515.52350468 Eh
Two Electron Energy 3355.03951704 Eh
Potential Energy -5733.25788002 Eh
Kinetic Energy 2863.49568278 Eh
Virial Ratio 2.00218841
Dispersion correction -0.017229700 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.06284 17.76144 -0.30140
y -5.98497 5.39510 -0.58987
z 9.00737 -9.11073 -0.10336
μ [Debye] 1.70408

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76219723 Eh
Final Single Point Energy -2869.77942693
CPCM Dielectric -0.0227159 Eh
Nuclear Repulsion 2290.72179041 Eh
Dispersion correction -0.017229700 Eh

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