GENERAL INFO

Title: Chlorfenvinphos_CONF519_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385964
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 1.726049
Cl2 C19 1.727130
Cl3 C20 1.717570
P4 O7 1.589848
P4 O8 1.473289
P4 O5 1.611838
P4 O6 1.582617
O5 C10 1.377496
O6 C11 1.445248
O7 C12 1.445873
C9 C14 1.391674
C9 C10 1.472554
C9 C13 1.392997
C10 C20 1.327547
C11 H22 1.091918
C11 C15 1.505663
C11 H21 1.090851
C12 H23 1.091073
C12 H24 1.088806
C12 C16 1.507919
C13 C17 1.384308
C14 C18 1.384102
C14 H25 1.081838
C15 H27 1.090352
C15 H26 1.090119
C15 H28 1.090355
C16 H29 1.090610
C16 H30 1.091109
C16 H31 1.089353
C17 H32 1.081283
C17 C19 1.385067
C18 C19 1.385808
C18 H33 1.081281
C20 H34 1.081774

Solvation input

CPCM Dielectric -0.02556564Eh

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 -2488.80052561 Eh
Nuclear Repulsion 2289.11670978 Eh
Electronic Energy -4777.91723539 Eh
One Electron Energy -7981.90100513 Eh
Two Electron Energy 3203.98376974 Eh
Potential Energy -4971.51122445 Eh
Kinetic Energy 2482.71069883 Eh
Virial Ratio 2.00245289
Dispersion correction -0.020762725 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.28893 -28.75776 0.53117
y -0.43542 -1.07836 -1.51378
z -13.55460 12.01826 -1.53634
μ [Debye] 5.64600

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80052561 Eh
Final Single Point Energy -2488.82128834
CPCM Dielectric -0.02556564 Eh
Nuclear Repulsion 2289.11670978 Eh
Dispersion correction -0.020762725 Eh

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