GENERAL INFO

Title: Tetrachlorvinphos_CONF100_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390771
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 1.724573
Cl2 C14 1.718099
Cl3 C16 1.716190
Cl4 C17 1.714789
P5 O8 1.588287
P5 O7 1.584141
P5 O9 1.472140
P5 O6 1.618109
O6 C11 1.369329
O7 C18 1.434397
O8 C19 1.435197
C10 C11 1.474528
C10 C13 1.392028
C10 C12 1.393960
C11 C17 1.326260
C12 C15 1.385357
C13 C14 1.381550
C13 H20 1.081989
C14 C16 1.391034
C15 H21 1.081200
C15 C16 1.383391
C17 H22 1.080740
C18 H23 1.090055
C18 H25 1.089966
C18 H24 1.086725
C19 H27 1.089338
C19 H28 1.089923
C19 H26 1.086013

Solvation input

CPCM Dielectric -0.02484240Eh

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 -2869.76015973 Eh
Nuclear Repulsion 2298.01292313 Eh
Electronic Energy -5167.77308286 Eh
One Electron Energy -8529.25200940 Eh
Two Electron Energy 3361.47892655 Eh
Potential Energy -5733.24345175 Eh
Kinetic Energy 2863.48329202 Eh
Virial Ratio 2.00219204
Dispersion correction -0.017780042 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.67741 16.74598 1.06857
y -9.54908 9.21683 -0.33225
z 3.69391 -2.10497 1.58895
μ [Debye] 4.93985

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76015973 Eh
Final Single Point Energy -2869.77793977
CPCM Dielectric -0.0248424 Eh
Nuclear Repulsion 2298.01292313 Eh
Dispersion correction -0.017780042 Eh

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