GENERAL INFO

Title: Chlorfenvinphos_CONF103_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/386049
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 1.724355
Cl2 C19 1.727281
Cl3 C20 1.718504
P4 O6 1.582752
P4 O5 1.621475
P4 O7 1.583755
P4 O8 1.474964
O5 C10 1.373564
O6 C11 1.447512
O7 C12 1.445436
C9 C10 1.474487
C9 C14 1.390556
C9 C13 1.391832
C10 C20 1.327025
C11 C15 1.507913
C11 H21 1.092483
C11 H22 1.088887
C12 H23 1.088468
C12 C16 1.508657
C12 H24 1.091292
C13 C17 1.383280
C14 C18 1.384414
C14 H25 1.082242
C15 H26 1.090682
C15 H28 1.089248
C15 H27 1.090263
C16 H30 1.090674
C16 H29 1.090099
C16 H31 1.090765
C17 H32 1.081156
C17 C19 1.386329
C18 C19 1.385302
C18 H33 1.081073
C20 H34 1.082342

Solvation input

CPCM Dielectric -0.02386130Eh

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 -2488.79937896 Eh
Nuclear Repulsion 2303.37123285 Eh
Electronic Energy -4792.17061181 Eh
One Electron Energy -8011.44928234 Eh
Two Electron Energy 3219.27867053 Eh
Potential Energy -4971.51692901 Eh
Kinetic Energy 2482.71755005 Eh
Virial Ratio 2.00244967
Dispersion correction -0.020125079 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 31.51115 -30.27190 1.23925
y 11.21913 -11.52949 -0.31036
z -16.36938 15.33775 -1.03163
μ [Debye] 4.17377

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.79937896 Eh
Final Single Point Energy -2488.81950404
CPCM Dielectric -0.0238613 Eh
Nuclear Repulsion 2303.37123285 Eh
Dispersion correction -0.020125079 Eh

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