GENERAL INFO

Title: Thiamethoxam_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352494
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 1.702691
S2 C15 1.727979
S2 C18 1.719283
O3 C11 1.405070
O3 C14 1.391246
O4 N10 1.230800
O5 N10 1.223906
N6 C12 1.345102
N6 C11 1.449107
N6 C13 1.460184
N7 C14 1.464481
N7 C16 1.452177
N7 C12 1.322143
N8 C12 1.351055
N8 N10 1.313925
N9 C17 1.367052
N9 C18 1.283555
C11 H19 1.086819
C11 H20 1.094826
C13 C15 1.490412
C13 H22 1.086093
C13 H21 1.089395
C14 H23 1.095537
C14 H24 1.091094
C15 C17 1.356333
C16 H27 1.089709
C16 H26 1.088755
C16 H25 1.084894
C17 H28 1.080730

Solvation input

CPCM Dielectric -0.05883607Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1668.68311736 Eh
Nuclear Repulsion 1684.12958954 Eh
Electronic Energy -3352.81270689 Eh
One Electron Energy -5638.01055630 Eh
Two Electron Energy 2285.19784940 Eh
Potential Energy -3332.90105628 Eh
Kinetic Energy 1664.21793892 Eh
Virial Ratio 2.00268305
Dispersion correction -0.014513914 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.57011 -17.67581 -0.10570
y 13.95340 -9.55514 4.39826
z 5.04481 -4.96540 0.07940
μ [Debye] 11.18453

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68311736 Eh
Final Single Point Energy -1668.69763127
CPCM Dielectric -0.05883607 Eh
Nuclear Repulsion 1684.12958954 Eh
Dispersion correction -0.014513914 Eh

Report data Creative Commons License
This HTML file Creative Commons License