GENERAL INFO

Title: Tetrachlorvinphos_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390756
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 1.720408
Cl2 C14 1.717421
Cl3 C16 1.717040
Cl4 C17 1.717033
P5 O9 1.470897
P5 O7 1.580007
P5 O6 1.620779
P5 O8 1.590487
O6 C11 1.366217
O7 C18 1.433133
O8 C19 1.433775
C10 C13 1.388508
C10 C11 1.475142
C10 C12 1.393767
C11 C17 1.325899
C12 C15 1.382290
C13 C14 1.384404
C13 H20 1.081872
C14 C16 1.389867
C15 H21 1.081414
C15 C16 1.386198
C17 H22 1.080707
C18 H23 1.087239
C18 H25 1.088934
C18 H24 1.090020
C19 H28 1.089551
C19 H27 1.090269
C19 H26 1.087195

Solvation input

CPCM Dielectric -0.02654598Eh

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 -2869.76222485 Eh
Nuclear Repulsion 2290.65900547 Eh
Electronic Energy -5160.42123032 Eh
One Electron Energy -8515.06718028 Eh
Two Electron Energy 3354.64594996 Eh
Potential Energy -5733.25042228 Eh
Kinetic Energy 2863.48819743 Eh
Virial Ratio 2.00219104
Dispersion correction -0.017651087 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -21.15142 20.44450 -0.70691
y 2.27593 -0.28219 1.99374
z -6.32009 6.09093 -0.22916
μ [Debye] 5.40827

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76222485 Eh
Final Single Point Energy -2869.77987594
CPCM Dielectric -0.02654598 Eh
Nuclear Repulsion 2290.65900547 Eh
Dispersion correction -0.017651087 Eh

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