GENERAL INFO

Title: Thiamethoxam_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352512
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 1.703113
S2 C15 1.727905
S2 C18 1.719458
O3 C11 1.401835
O3 C14 1.387152
O4 N10 1.228301
O5 N10 1.219309
N6 C11 1.444846
N6 C13 1.457683
N6 C12 1.343893
N7 C16 1.450329
N7 C14 1.463236
N7 C12 1.327882
N8 C12 1.342609
N8 N10 1.321849
N9 C17 1.364752
N9 C18 1.281898
C11 H19 1.086913
C11 H20 1.096028
C13 C15 1.492675
C13 H21 1.090858
C13 H22 1.087260
C14 H24 1.092028
C14 H23 1.097237
C15 C17 1.357431
C16 H27 1.090555
C16 H26 1.089304
C16 H25 1.084715
C17 H28 1.081151

Solvation input

CPCM Dielectric -0.04579242Eh

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 -1668.68165021 Eh
Nuclear Repulsion 1659.20956419 Eh
Electronic Energy -3327.89121440 Eh
One Electron Energy -5587.82577094 Eh
Two Electron Energy 2259.93455654 Eh
Potential Energy -3332.91135049 Eh
Kinetic Energy 1664.22970028 Eh
Virial Ratio 2.00267508
Dispersion correction -0.014049454 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.08575 -20.37355 -0.28780
y 11.91953 -8.11606 3.80347
z 2.67820 -3.22961 -0.55141
μ [Debye] 9.79607

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68165021 Eh
Final Single Point Energy -1668.69569967
CPCM Dielectric -0.04579242 Eh
Nuclear Repulsion 1659.20956419 Eh
Dispersion correction -0.014049454 Eh

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