GENERAL INFO

Title: Tetrachlorvinphos_CONF68_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390734
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 1.720570
Cl2 C14 1.717539
Cl3 C16 1.716063
Cl4 C17 1.716419
P5 O9 1.473170
P5 O7 1.583011
P5 O6 1.621871
P5 O8 1.583286
O6 C11 1.365175
O7 C18 1.435135
O8 C19 1.434330
C10 C11 1.475892
C10 C13 1.387919
C10 C12 1.393542
C11 C17 1.326092
C12 C15 1.381628
C13 C14 1.384912
C13 H20 1.081674
C14 C16 1.389468
C15 C16 1.386851
C15 H21 1.081368
C17 H22 1.080643
C18 H25 1.086218
C18 H23 1.089628
C18 H24 1.089252
C19 H26 1.089284
C19 H28 1.086320
C19 H27 1.088742

Solvation input

CPCM Dielectric -0.02370134Eh

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 -2869.76108223 Eh
Nuclear Repulsion 2287.53957493 Eh
Electronic Energy -5157.30065716 Eh
One Electron Energy -8509.24061361 Eh
Two Electron Energy 3351.93995645 Eh
Potential Energy -5733.26644612 Eh
Kinetic Energy 2863.50536389 Eh
Virial Ratio 2.00218464
Dispersion correction -0.016973097 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.98424 18.60457 -0.37967
y -5.73514 6.08951 0.35437
z -6.98411 6.47082 -0.51329
μ [Debye] 1.85603

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76108223 Eh
Final Single Point Energy -2869.77805533
CPCM Dielectric -0.02370134 Eh
Nuclear Repulsion 2287.53957493 Eh
Dispersion correction -0.016973097 Eh

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