GENERAL INFO

Title: Chlorfenvinphos_CONF29_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386001
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 1.724238
Cl2 C19 1.726796
Cl3 C20 1.716162
P4 O6 1.581213
P4 O8 1.473722
P4 O7 1.586132
P4 O5 1.619551
O5 C10 1.377892
O6 C11 1.443425
O7 C12 1.444053
C9 C14 1.393572
C9 C13 1.392610
C9 C10 1.474364
C10 C20 1.326875
C11 H21 1.091880
C11 C15 1.508262
C11 H22 1.089101
C12 H24 1.088355
C12 C16 1.508928
C12 H23 1.091266
C13 C17 1.387411
C14 C18 1.381170
C14 H25 1.082273
C15 H26 1.090682
C15 H28 1.089308
C15 H27 1.090745
C16 H31 1.090818
C16 H29 1.090984
C16 H30 1.089418
C17 C19 1.383756
C17 H32 1.081374
C18 C19 1.386290
C18 H33 1.081135
C20 H34 1.082128

Solvation input

CPCM Dielectric -0.02458251Eh

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 -2488.79784628 Eh
Nuclear Repulsion 2360.88829463 Eh
Electronic Energy -4849.68614091 Eh
One Electron Energy -8125.48926799 Eh
Two Electron Energy 3275.80312708 Eh
Potential Energy -4971.51455277 Eh
Kinetic Energy 2482.71670648 Eh
Virial Ratio 2.00244939
Dispersion correction -0.022631478 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.41541 -22.50263 -0.08722
y 11.90461 -11.00096 0.90365
z -5.13410 5.88340 0.74930
μ [Debye] 2.99203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79784628 Eh
Final Single Point Energy -2488.82047776
CPCM Dielectric -0.02458251 Eh
Nuclear Repulsion 2360.88829463 Eh
Dispersion correction -0.022631478 Eh

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