GENERAL INFO

Title: Tetrachlorvinphos_CONF92_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390718
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 1.723394
Cl2 C14 1.717565
Cl3 C16 1.716741
Cl4 C17 1.713693
P5 O6 1.617290
P5 O9 1.471144
P5 O8 1.586449
P5 O7 1.581547
O6 C11 1.368592
O7 C18 1.433472
O8 C19 1.434071
C10 C11 1.473967
C10 C13 1.388729
C10 C12 1.393741
C11 C17 1.326885
C12 C15 1.382325
C13 C14 1.384247
C13 H20 1.081866
C14 C16 1.389652
C15 C16 1.385808
C15 H21 1.081400
C17 H22 1.081120
C18 H24 1.090010
C18 H25 1.089891
C18 H23 1.086924
C19 H28 1.089279
C19 H26 1.090048
C19 H27 1.087533

Solvation input

CPCM Dielectric -0.02736862Eh

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 -2869.76139354 Eh
Nuclear Repulsion 2296.05436688 Eh
Electronic Energy -5165.81576042 Eh
One Electron Energy -8525.31861144 Eh
Two Electron Energy 3359.50285102 Eh
Potential Energy -5733.26349626 Eh
Kinetic Energy 2863.50210272 Eh
Virial Ratio 2.00218589
Dispersion correction -0.017750983 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.99096 16.34026 1.34930
y -4.45873 4.79517 0.33644
z -9.93116 8.42313 -1.50802
μ [Debye] 5.21406

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76139354 Eh
Final Single Point Energy -2869.77914452
CPCM Dielectric -0.02736862 Eh
Nuclear Repulsion 2296.05436688 Eh
Dispersion correction -0.017750983 Eh

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