GENERAL INFO

Title: Tetrachlorvinphos_CONF71_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390731
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 1.721732
Cl2 C14 1.717464
Cl3 C16 1.716313
Cl4 C17 1.715850
P5 O8 1.582322
P5 O7 1.583265
P5 O9 1.474518
P5 O6 1.621977
O6 C11 1.369004
O7 C18 1.435836
O8 C19 1.435150
C10 C12 1.393587
C10 C13 1.388535
C10 C11 1.475388
C11 C17 1.325920
C12 C15 1.382361
C13 C14 1.384267
C13 H20 1.081476
C14 C16 1.389650
C15 C16 1.386442
C15 H21 1.081258
C17 H22 1.080847
C18 H23 1.089683
C18 H25 1.090302
C18 H24 1.086674
C19 H28 1.086676
C19 H26 1.090276
C19 H27 1.089575

Solvation input

CPCM Dielectric -0.02276848Eh

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 -2869.76241479 Eh
Nuclear Repulsion 2285.65640634 Eh
Electronic Energy -5155.41882113 Eh
One Electron Energy -8505.52330411 Eh
Two Electron Energy 3350.10448299 Eh
Potential Energy -5733.26524765 Eh
Kinetic Energy 2863.50283286 Eh
Virial Ratio 2.00218599
Dispersion correction -0.016914463 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.76442 18.31451 -0.44991
y -6.50454 5.88972 -0.61482
z 9.42473 -9.49107 -0.06634
μ [Debye] 1.94381

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2869.76241479 Eh
Final Single Point Energy -2869.77932925
CPCM Dielectric -0.02276848 Eh
Nuclear Repulsion 2285.65640634 Eh
Dispersion correction -0.016914463 Eh

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