GENERAL INFO

Title: Chlorfenvinphos_CONF205_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386024
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 1.726487
Cl2 C19 1.726952
Cl3 C20 1.718127
P4 O5 1.619807
P4 O6 1.582427
P4 O7 1.581543
P4 O8 1.475366
O5 C10 1.375010
O6 C11 1.448120
O7 C12 1.447228
C9 C10 1.473253
C9 C14 1.390969
C9 C13 1.392234
C10 C20 1.327778
C11 H21 1.092878
C11 H22 1.089099
C11 C15 1.508251
C12 C16 1.506631
C12 H23 1.091803
C12 H24 1.089094
C13 C17 1.383812
C14 C18 1.383831
C14 H25 1.081993
C15 H26 1.090567
C15 H27 1.089965
C15 H28 1.090941
C16 H31 1.090922
C16 H29 1.090342
C16 H30 1.090060
C17 H32 1.081280
C17 C19 1.385875
C18 C19 1.385042
C18 H33 1.081095
C20 H34 1.082325

Solvation input

CPCM Dielectric -0.02421983Eh

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 -2488.80026891 Eh
Nuclear Repulsion 2296.12112864 Eh
Electronic Energy -4784.92139755 Eh
One Electron Energy -7996.94768928 Eh
Two Electron Energy 3212.02629173 Eh
Potential Energy -4971.51226468 Eh
Kinetic Energy 2482.71199577 Eh
Virial Ratio 2.00245227
Dispersion correction -0.019993547 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 26.77290 -25.49444 1.27846
y 10.80530 -10.99291 -0.18761
z -16.06643 15.23991 -0.82652
μ [Debye] 3.89882

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80026891 Eh
Final Single Point Energy -2488.82026246
CPCM Dielectric -0.02421983 Eh
Nuclear Repulsion 2296.12112864 Eh
Dispersion correction -0.019993547 Eh

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