GENERAL INFO

Title: Chlorfenvinphos_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385991
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 1.724827
Cl2 C19 1.726775
Cl3 C20 1.718708
P4 O6 1.581007
P4 O8 1.476419
P4 O7 1.584074
P4 O5 1.622082
O5 C10 1.375693
O6 C11 1.445862
O7 C12 1.446034
C9 C10 1.474057
C9 C13 1.392085
C9 C14 1.390899
C10 C20 1.326498
C11 H21 1.088977
C11 H22 1.091502
C11 C15 1.506438
C12 H23 1.091120
C12 H24 1.088190
C12 C16 1.509065
C13 C17 1.384314
C14 H25 1.081819
C14 C18 1.383785
C15 H28 1.090222
C15 H27 1.089102
C15 H26 1.089307
C16 H31 1.090788
C16 H29 1.090823
C16 H30 1.090095
C17 C19 1.385579
C17 H32 1.081140
C18 H33 1.080964
C18 C19 1.385331
C20 H34 1.082332

Solvation input

CPCM Dielectric -0.02359138Eh

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 -2488.80082938 Eh
Nuclear Repulsion 2326.81378439 Eh
Electronic Energy -4815.61461377 Eh
One Electron Energy -8058.10222471 Eh
Two Electron Energy 3242.48761094 Eh
Potential Energy -4971.52824404 Eh
Kinetic Energy 2482.72741466 Eh
Virial Ratio 2.00244627
Dispersion correction -0.022001613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.04014 -21.96418 1.07595
y 7.61076 -7.11646 0.49430
z -17.68953 17.13502 -0.55451
μ [Debye] 3.32334

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80082938 Eh
Final Single Point Energy -2488.82283099
CPCM Dielectric -0.02359138 Eh
Nuclear Repulsion 2326.81378439 Eh
Dispersion correction -0.022001613 Eh

Report data Creative Commons License
This HTML file Creative Commons License