GENERAL INFO

Title: Chlorfenvinphos_CONF126_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386040
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 1.725123
Cl2 C19 1.726716
Cl3 C20 1.718023
P4 O6 1.578531
P4 O7 1.589549
P4 O5 1.619932
P4 O8 1.473142
O5 C10 1.374410
O6 C11 1.444659
O7 C12 1.444460
C9 C10 1.473384
C9 C14 1.391087
C9 C13 1.392738
C10 C20 1.326994
C11 H22 1.091590
C11 H21 1.090830
C11 C15 1.506093
C12 H23 1.088670
C12 C16 1.508609
C12 H24 1.091157
C13 C17 1.383787
C14 H25 1.082005
C14 C18 1.383828
C15 H27 1.090408
C15 H28 1.090248
C15 H26 1.090385
C16 H30 1.090732
C16 H29 1.090861
C16 H31 1.090591
C17 H32 1.081426
C17 C19 1.385850
C18 H33 1.081000
C18 C19 1.385460
C20 H34 1.082349

Solvation input

CPCM Dielectric -0.02832685Eh

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 -2488.80141770 Eh
Nuclear Repulsion 2287.11236245 Eh
Electronic Energy -4775.91378015 Eh
One Electron Energy -7978.62283331 Eh
Two Electron Energy 3202.70905316 Eh
Potential Energy -4971.51265088 Eh
Kinetic Energy 2482.71123317 Eh
Virial Ratio 2.00245304
Dispersion correction -0.020063696 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 38.21435 -36.29160 1.92275
y 2.34554 -4.13062 -1.78508
z -17.92725 16.59141 -1.33584
μ [Debye] 7.48340

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.8014177 Eh
Final Single Point Energy -2488.8214814
CPCM Dielectric -0.02832685 Eh
Nuclear Repulsion 2287.11236245 Eh
Dispersion correction -0.020063696 Eh

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