GENERAL INFO

Title: Thiamethoxam_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352508
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 1.707161
S2 C18 1.719046
S2 C15 1.729736
O3 C14 1.401581
O3 C11 1.388040
O4 N10 1.225252
O5 N10 1.217878
N6 C11 1.461443
N6 C13 1.453894
N6 C12 1.336219
N7 C12 1.333987
N7 C14 1.447743
N7 C16 1.450108
N8 C12 1.341077
N8 N10 1.324121
N9 C17 1.364980
N9 C18 1.283536
C11 H20 1.097300
C11 H19 1.092293
C13 H22 1.088005
C13 C15 1.491848
C13 H21 1.091725
C14 H23 1.096313
C14 H24 1.086815
C15 C17 1.358431
C16 H26 1.088471
C16 H27 1.087452
C16 H25 1.088728
C17 H28 1.081334

Solvation input

CPCM Dielectric -0.04458336Eh

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 -1668.68433434 Eh
Nuclear Repulsion 1666.33398021 Eh
Electronic Energy -3335.01831455 Eh
One Electron Energy -5602.64337778 Eh
Two Electron Energy 2267.62506322 Eh
Potential Energy -3332.93050745 Eh
Kinetic Energy 1664.24617311 Eh
Virial Ratio 2.00266677
Dispersion correction -0.013842917 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.03565 -18.34381 0.69184
y 17.83187 -13.55278 4.27908
z 3.35022 -2.76006 0.59015
μ [Debye] 11.11946

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68433434 Eh
Final Single Point Energy -1668.69817726
CPCM Dielectric -0.04458336 Eh
Nuclear Repulsion 1666.33398021 Eh
Dispersion correction -0.013842917 Eh

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