GENERAL INFO

Title: Chlorfenvinphos_CONF347_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385990
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 1.724879
Cl2 C19 1.726946
Cl3 C20 1.717832
P4 O5 1.620014
P4 O6 1.588398
P4 O8 1.472832
P4 O7 1.581278
O5 C10 1.376724
O6 C11 1.447216
O7 C12 1.444780
C9 C10 1.473122
C9 C14 1.391442
C9 C13 1.392549
C10 C20 1.327600
C11 H22 1.091610
C11 H21 1.091344
C11 C15 1.506068
C12 H24 1.091361
C12 C16 1.508556
C12 H23 1.088469
C13 C17 1.384538
C14 H25 1.081894
C14 C18 1.383341
C15 H28 1.090279
C15 H27 1.090409
C15 H26 1.090399
C16 H31 1.090649
C16 H29 1.090658
C16 H30 1.090105
C17 C19 1.385469
C17 H32 1.081260
C18 C19 1.385313
C18 H33 1.081046
C20 H34 1.082544

Solvation input

CPCM Dielectric -0.02667625Eh

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 -2488.80062817 Eh
Nuclear Repulsion 2313.84983451 Eh
Electronic Energy -4802.65046268 Eh
One Electron Energy -8031.45124001 Eh
Two Electron Energy 3228.80077733 Eh
Potential Energy -4971.51687037 Eh
Kinetic Energy 2482.71624221 Eh
Virial Ratio 2.00245070
Dispersion correction -0.020583751 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.96683 -26.04069 -0.07386
y 1.02621 -1.94587 -0.91966
z -22.95294 21.20162 -1.75132
μ [Debye] 5.03145

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2488.80062817 Eh
Final Single Point Energy -2488.82121192
CPCM Dielectric -0.02667625 Eh
Nuclear Repulsion 2313.84983451 Eh
Dispersion correction -0.020583751 Eh

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