GENERAL INFO

Title: Chlorfenvinphos_CONF228_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386018
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 1.724456
Cl2 C19 1.727375
Cl3 C20 1.718006
P4 O5 1.618306
P4 O6 1.588447
P4 O8 1.472559
P4 O7 1.581387
O5 C10 1.376853
O6 C11 1.446910
O7 C12 1.443568
C9 C10 1.473410
C9 C14 1.391930
C9 C13 1.392346
C10 C20 1.328314
C11 H22 1.089804
C11 H21 1.092600
C11 C15 1.507331
C12 H24 1.091423
C12 C16 1.509233
C12 H23 1.088778
C13 C17 1.384376
C14 H25 1.081855
C14 C18 1.383342
C15 H27 1.090393
C15 H26 1.090560
C15 H28 1.090536
C16 H29 1.090411
C16 H30 1.090054
C16 H31 1.090245
C17 C19 1.385188
C17 H32 1.081065
C18 C19 1.385122
C18 H33 1.081168
C20 H34 1.082418

Solvation input

CPCM Dielectric -0.02651563Eh

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 -2488.79962892 Eh
Nuclear Repulsion 2321.90540741 Eh
Electronic Energy -4810.70503632 Eh
One Electron Energy -8047.56958663 Eh
Two Electron Energy 3236.86455031 Eh
Potential Energy -4971.52146126 Eh
Kinetic Energy 2482.72183235 Eh
Virial Ratio 2.00244804
Dispersion correction -0.021011999 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 28.29235 -28.29107 0.00128
y 0.28704 -1.38072 -1.09368
z -20.77863 19.06478 -1.71385
μ [Debye] 5.16769

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79962892 Eh
Final Single Point Energy -2488.82064091
CPCM Dielectric -0.02651563 Eh
Nuclear Repulsion 2321.90540741 Eh
Dispersion correction -0.021011999 Eh

Report data Creative Commons License
This HTML file Creative Commons License