GENERAL INFO

Title: Chlorfenvinphos_CONF226_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386019
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H14Cl3O4P
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 C13 1.726303
Cl2 C19 1.726894
Cl3 C20 1.717212
P4 O5 1.617383
P4 O7 1.588642
P4 O8 1.472686
P4 O6 1.582612
O5 C10 1.376665
O6 C11 1.445745
O7 C12 1.443899
C9 C10 1.474564
C9 C14 1.390689
C9 C13 1.391704
C10 C20 1.326414
C11 H21 1.091265
C11 C15 1.508559
C11 H22 1.088016
C12 H23 1.091615
C12 H24 1.091373
C12 C16 1.505653
C13 C17 1.384053
C14 H25 1.081853
C14 C18 1.383983
C15 H27 1.090505
C15 H28 1.089644
C15 H26 1.090040
C16 H31 1.090311
C16 H30 1.090720
C16 H29 1.090321
C17 C19 1.385374
C17 H32 1.081099
C18 C19 1.385034
C18 H33 1.081005
C20 H34 1.082359

Solvation input

CPCM Dielectric -0.02540492Eh

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 -2488.80081373 Eh
Nuclear Repulsion 2325.16300928 Eh
Electronic Energy -4813.96382301 Eh
One Electron Energy -8053.94382613 Eh
Two Electron Energy 3239.98000313 Eh
Potential Energy -4971.52241662 Eh
Kinetic Energy 2482.72160289 Eh
Virial Ratio 2.00244861
Dispersion correction -0.021609320 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.30555 -23.52453 -0.21897
y 5.68399 -6.13130 -0.44731
z -21.21554 19.37141 -1.84413
μ [Debye] 4.85534

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80081373 Eh
Final Single Point Energy -2488.82242305
CPCM Dielectric -0.02540492 Eh
Nuclear Repulsion 2325.16300928 Eh
Dispersion correction -0.021609320 Eh

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