GENERAL INFO

Title: Chlorfenvinphos_CONF520_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385963
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 1.725052
Cl2 C19 1.727321
Cl3 C20 1.720643
P4 O8 1.474717
P4 O6 1.577805
P4 O7 1.584172
P4 O5 1.622462
O5 C10 1.371216
O6 C11 1.446092
O7 C12 1.446112
C9 C13 1.392417
C9 C14 1.391774
C9 C10 1.474947
C10 C20 1.329529
C11 C15 1.506105
C11 H22 1.090844
C11 H21 1.090900
C12 H24 1.088816
C12 C16 1.507000
C12 H23 1.091515
C13 C17 1.385096
C14 H25 1.081937
C14 C18 1.383727
C15 H26 1.090644
C15 H27 1.090223
C15 H28 1.090125
C16 H30 1.090482
C16 H29 1.090884
C16 H31 1.089260
C17 C19 1.385116
C17 H32 1.081438
C18 C19 1.385433
C18 H33 1.081122
C20 H34 1.080963

Solvation input

CPCM Dielectric -0.02448418Eh

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 -2488.80044856 Eh
Nuclear Repulsion 2266.10873621 Eh
Electronic Energy -4754.90918477 Eh
One Electron Energy -7935.80352761 Eh
Two Electron Energy 3180.89434285 Eh
Potential Energy -4971.48770946 Eh
Kinetic Energy 2482.68726090 Eh
Virial Ratio 2.00246233
Dispersion correction -0.019493590 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 30.72753 -30.52711 0.20042
y 4.74056 -4.48764 0.25292
z -0.23274 1.80114 1.56839
μ [Debye] 4.07004

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80044856 Eh
Final Single Point Energy -2488.81994215
CPCM Dielectric -0.02448418 Eh
Nuclear Repulsion 2266.10873621 Eh
Dispersion correction -0.019493590 Eh

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