GENERAL INFO

Title: Chlorfenvinphos_CONF569_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385952
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 1.725418
Cl2 C19 1.726985
Cl3 C20 1.715916
P4 O7 1.582550
P4 O6 1.582204
P4 O8 1.476232
P4 O5 1.619893
O5 C10 1.378079
O6 C11 1.444495
O7 C12 1.445495
C9 C13 1.393037
C9 C10 1.474774
C9 C14 1.393034
C10 C20 1.326723
C11 H22 1.092695
C11 H21 1.092156
C11 C15 1.506525
C12 H23 1.088723
C12 C16 1.509355
C12 H24 1.091388
C13 C17 1.386430
C14 H25 1.082531
C14 C18 1.382944
C15 H27 1.090431
C15 H26 1.090780
C15 H28 1.090721
C16 H30 1.090496
C16 H29 1.090566
C16 H31 1.089979
C17 C19 1.384126
C17 H32 1.081499
C18 C19 1.386490
C18 H33 1.081122
C20 H34 1.082000

Solvation input

CPCM Dielectric -0.02282256Eh

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 -2488.80098202 Eh
Nuclear Repulsion 2223.57946669 Eh
Electronic Energy -4712.38044871 Eh
One Electron Energy -7851.16961002 Eh
Two Electron Energy 3138.78916131 Eh
Potential Energy -4971.49756683 Eh
Kinetic Energy 2482.69658481 Eh
Virial Ratio 2.00245878
Dispersion correction -0.017938899 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 40.65226 -39.11711 1.53515
y 13.67328 -12.89641 0.77687
z -15.43350 15.23935 -0.19415
μ [Debye] 4.40098

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80098202 Eh
Final Single Point Energy -2488.81892092
CPCM Dielectric -0.02282256 Eh
Nuclear Repulsion 2223.57946669 Eh
Dispersion correction -0.017938899 Eh

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