GENERAL INFO

Title: Chlorfenvinphos_CONF501_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385967
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 1.725664
Cl2 C19 1.726946
Cl3 C20 1.717405
P4 O7 1.576033
P4 O8 1.473795
P4 O6 1.587642
P4 O5 1.622890
O5 C10 1.375732
O6 C11 1.446042
O7 C12 1.446785
C9 C10 1.474872
C9 C13 1.392966
C9 C14 1.392691
C10 C20 1.327533
C11 H22 1.091601
C11 H21 1.088976
C11 C15 1.508366
C12 H24 1.091810
C12 C16 1.506767
C12 H23 1.089804
C13 C17 1.386121
C14 C18 1.382960
C14 H25 1.081825
C15 H26 1.091102
C15 H28 1.090164
C15 H27 1.091374
C16 H29 1.090592
C16 H30 1.090710
C16 H31 1.089936
C17 H32 1.081365
C17 C19 1.384306
C18 C19 1.385838
C18 H33 1.081140
C20 H34 1.081496

Solvation input

CPCM Dielectric -0.02502549Eh

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 -2488.80024860 Eh
Nuclear Repulsion 2270.70808056 Eh
Electronic Energy -4759.50832915 Eh
One Electron Energy -7944.67166689 Eh
Two Electron Energy 3185.16333773 Eh
Potential Energy -4971.48506716 Eh
Kinetic Energy 2482.68481856 Eh
Virial Ratio 2.00246323
Dispersion correction -0.019931038 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 24.41260 -24.91071 -0.49811
y -7.30565 5.98109 -1.32456
z -19.11371 16.99263 -2.12109
μ [Debye] 6.48112

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.8002486 Eh
Final Single Point Energy -2488.82017964
CPCM Dielectric -0.02502549 Eh
Nuclear Repulsion 2270.70808056 Eh
Dispersion correction -0.019931038 Eh

Report data Creative Commons License
This HTML file Creative Commons License