GENERAL INFO

Title: Chlorfenvinphos_CONF303_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385999
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 1.721928
Cl2 C19 1.726873
Cl3 C20 1.715483
P4 O5 1.624871
P4 O6 1.582423
P4 O7 1.583490
P4 O8 1.474382
O5 C10 1.376977
O6 C11 1.446249
O7 C12 1.445147
C9 C10 1.473958
C9 C14 1.393875
C9 C13 1.393433
C10 C20 1.326303
C11 C15 1.505142
C11 H22 1.090033
C11 H21 1.091178
C12 H23 1.088569
C12 H24 1.091261
C12 C16 1.508653
C13 C17 1.386434
C14 H25 1.082186
C14 C18 1.381904
C15 H26 1.089648
C15 H27 1.089866
C15 H28 1.089776
C16 H29 1.090886
C16 H30 1.090033
C16 H31 1.090745
C17 C19 1.383922
C17 H32 1.081197
C18 C19 1.385952
C18 H33 1.080907
C20 H34 1.082048

Solvation input

CPCM Dielectric -0.02431550Eh

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 -2488.79938234 Eh
Nuclear Repulsion 2298.03026708 Eh
Electronic Energy -4786.82964942 Eh
One Electron Energy -8000.63756799 Eh
Two Electron Energy 3213.80791857 Eh
Potential Energy -4971.53296868 Eh
Kinetic Energy 2482.73358635 Eh
Virial Ratio 2.00244319
Dispersion correction -0.019790938 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 34.91706 -33.62204 1.29502
y 9.18030 -9.54902 -0.36872
z -16.57282 15.41946 -1.15336
μ [Debye] 4.50641

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79938234 Eh
Final Single Point Energy -2488.81917327
CPCM Dielectric -0.0243155 Eh
Nuclear Repulsion 2298.03026708 Eh
Dispersion correction -0.019790938 Eh

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