GENERAL INFO

Title: Clothianidin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352988
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H8ClN5O2S
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 C15 1.707715
S2 C11 1.729455
S2 C15 1.720055
O3 N9 1.231118
O4 N9 1.216461
N5 H18 1.008644
N5 C10 1.448808
N5 C12 1.337332
N6 C12 1.324413
N6 C14 1.444303
N6 H20 1.008388
N7 C15 1.283027
N7 C13 1.365918
N8 C12 1.343803
N8 N9 1.321164
C10 C11 1.493867
C10 H17 1.088846
C10 H16 1.088918
C11 C13 1.358022
C13 H19 1.081460
C14 H21 1.091800
C14 H23 1.085479
C14 H22 1.091172

Solvation input

CPCM Dielectric -0.04121588Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1516.05831486 Eh
Nuclear Repulsion 1244.92596067 Eh
Electronic Energy -2760.98427553 Eh
One Electron Energy -4555.62709867 Eh
Two Electron Energy 1794.64282314 Eh
Potential Energy -3028.29626957 Eh
Kinetic Energy 1512.23795471 Eh
Virial Ratio 2.00252630
Dispersion correction -0.009071971 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -14.50764 13.79417 -0.71347
y -20.47511 15.63798 -4.83713
z -5.07409 4.57178 -0.50232
μ [Debye] 12.49344

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1516.05831486 Eh
Final Single Point Energy -1516.06738683
CPCM Dielectric -0.04121588 Eh
Nuclear Repulsion 1244.92596067 Eh
Dispersion correction -0.009071971 Eh

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