GENERAL INFO

Title: Chlorfenvinphos_CONF390_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385983
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 1.723658
Cl2 C19 1.727061
Cl3 C20 1.716017
P4 O6 1.583789
P4 O8 1.473790
P4 O7 1.579479
P4 O5 1.627811
O5 C10 1.375486
O6 C11 1.445631
O7 C12 1.445403
C9 C14 1.393921
C9 C13 1.392825
C9 C10 1.474338
C10 C20 1.327377
C11 H22 1.089240
C11 H21 1.092373
C11 C15 1.507815
C12 H24 1.088116
C12 C16 1.508621
C12 H23 1.091325
C13 C17 1.387043
C14 C18 1.381635
C14 H25 1.082656
C15 H26 1.089800
C15 H27 1.090865
C15 H28 1.090464
C16 H30 1.090866
C16 H31 1.091074
C16 H29 1.089355
C17 C19 1.383283
C17 H32 1.081158
C18 C19 1.386481
C18 H33 1.081068
C20 H34 1.082181

Solvation input

CPCM Dielectric -0.02563624Eh

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 -2488.79801249 Eh
Nuclear Repulsion 2339.90189181 Eh
Electronic Energy -4828.69990430 Eh
One Electron Energy -8083.54127386 Eh
Two Electron Energy 3254.84136956 Eh
Potential Energy -4971.51429214 Eh
Kinetic Energy 2482.71627965 Eh
Virial Ratio 2.00244963
Dispersion correction -0.021819253 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.17919 -25.58760 -0.40841
y 10.03133 -9.63355 0.39778
z -9.38247 9.14926 -0.23322
μ [Debye] 1.56566

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79801249 Eh
Final Single Point Energy -2488.81983174
CPCM Dielectric -0.02563624 Eh
Nuclear Repulsion 2339.90189181 Eh
Dispersion correction -0.021819253 Eh

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