GENERAL INFO

Title: Chlorfenvinphos_CONF63_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385947
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 1.722003
Cl2 C19 1.727378
Cl3 C20 1.716110
P4 O6 1.586497
P4 O7 1.582481
P4 O5 1.621160
P4 O8 1.474504
O5 C10 1.377014
O6 C11 1.445185
O7 C12 1.446219
C9 C13 1.393829
C9 C14 1.393402
C9 C10 1.474143
C10 C20 1.327081
C11 H21 1.088687
C11 H22 1.091228
C11 C15 1.509504
C12 H24 1.089299
C12 H23 1.092705
C12 C16 1.507925
C13 C17 1.386091
C14 C18 1.382441
C14 H25 1.082181
C15 H27 1.090836
C15 H26 1.090080
C15 H28 1.090988
C16 H31 1.090932
C16 H30 1.090369
C16 H29 1.090463
C17 H32 1.081231
C17 C19 1.384315
C18 C19 1.385600
C18 H33 1.080980
C20 H34 1.082259

Solvation input

CPCM Dielectric -0.02430169Eh

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 -2488.79910002 Eh
Nuclear Repulsion 2323.74333456 Eh
Electronic Energy -4812.54243458 Eh
One Electron Energy -8052.29477850 Eh
Two Electron Energy 3239.75234392 Eh
Potential Energy -4971.51851684 Eh
Kinetic Energy 2482.71941682 Eh
Virial Ratio 2.00244880
Dispersion correction -0.021044504 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.28625 -25.80071 1.48554
y 7.53866 -7.70553 -0.16687
z -13.97176 12.75549 -1.21627
μ [Debye] 4.89848

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79910002 Eh
Final Single Point Energy -2488.82014452
CPCM Dielectric -0.02430169 Eh
Nuclear Repulsion 2323.74333456 Eh
Dispersion correction -0.021044504 Eh

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