GENERAL INFO

Title: Chlorfenvinphos_CONF213_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386022
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 1.726631
Cl2 C19 1.726954
Cl3 C20 1.717546
P4 O5 1.616934
P4 O8 1.473144
P4 O7 1.589262
P4 O6 1.582982
O5 C10 1.376076
O6 C11 1.446896
O7 C12 1.444587
C9 C10 1.474099
C9 C14 1.390873
C9 C13 1.392062
C10 C20 1.326631
C11 H21 1.091349
C11 C15 1.509430
C11 H22 1.088252
C12 H23 1.091564
C12 H24 1.091146
C12 C16 1.505559
C13 C17 1.384051
C14 H25 1.081899
C14 C18 1.383932
C15 H28 1.090810
C15 H26 1.090019
C15 H27 1.090334
C16 H31 1.090409
C16 H30 1.090414
C16 H29 1.090442
C17 C19 1.385861
C17 H32 1.081351
C18 C19 1.385137
C18 H33 1.081118
C20 H34 1.082389

Solvation input

CPCM Dielectric -0.02535116Eh

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 -2488.80072033 Eh
Nuclear Repulsion 2323.17028433 Eh
Electronic Energy -4811.97100466 Eh
One Electron Energy -8050.01395283 Eh
Two Electron Energy 3238.04294816 Eh
Potential Energy -4971.50997424 Eh
Kinetic Energy 2482.70925391 Eh
Virial Ratio 2.00245356
Dispersion correction -0.021387548 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.99627 -23.29043 -0.29416
y 6.65146 -6.96455 -0.31309
z -21.51636 19.64978 -1.86658
μ [Debye] 4.86851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80072033 Eh
Final Single Point Energy -2488.82210788
CPCM Dielectric -0.02535116 Eh
Nuclear Repulsion 2323.17028433 Eh
Dispersion correction -0.021387548 Eh

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