GENERAL INFO

Title: Thiamethoxam_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352523
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H10ClN5O3S
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 C18 1.707448
S2 C18 1.719396
S2 C15 1.729814
O3 C14 1.387125
O3 C11 1.399223
O4 N10 1.219142
O5 N10 1.226900
N6 C11 1.445794
N6 C13 1.451827
N6 C12 1.338370
N7 C16 1.447587
N7 C14 1.463670
N7 C12 1.329342
N8 N10 1.321057
N8 C12 1.343395
N9 C17 1.365472
N9 C18 1.283179
C11 H20 1.097305
C11 H19 1.087751
C13 H21 1.088330
C13 C15 1.492281
C13 H22 1.090415
C14 H24 1.091706
C14 H23 1.098042
C15 C17 1.357676
C16 H26 1.090070
C16 H27 1.089164
C16 H25 1.087162
C17 H28 1.081301

Solvation input

CPCM Dielectric -0.04575251Eh

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 -1668.68445756 Eh
Nuclear Repulsion 1659.83381168 Eh
Electronic Energy -3328.51826924 Eh
One Electron Energy -5589.51509928 Eh
Two Electron Energy 2260.99683004 Eh
Potential Energy -3332.92418844 Eh
Kinetic Energy 1664.23973087 Eh
Virial Ratio 2.00267073
Dispersion correction -0.013699658 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.32752 -18.19982 0.12770
y 17.24141 -12.95694 4.28447
z -3.21978 3.33266 0.11288
μ [Debye] 10.89887

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68445756 Eh
Final Single Point Energy -1668.69815722
CPCM Dielectric -0.04575251 Eh
Nuclear Repulsion 1659.83381168 Eh
Dispersion correction -0.013699658 Eh

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