GENERAL INFO

Title: Thiamethoxam_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352495
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 1.702045
S2 C18 1.718722
S2 C15 1.727975
O3 C11 1.404342
O3 C14 1.391657
O4 N10 1.224470
O5 N10 1.232100
N6 C11 1.450960
N6 C13 1.458759
N6 C12 1.342190
N7 C14 1.463746
N7 C16 1.453183
N7 C12 1.320953
N8 N10 1.310642
N8 C12 1.354777
N9 C17 1.366952
N9 C18 1.283017
C11 H20 1.086975
C11 H19 1.094696
C13 C15 1.490165
C13 H21 1.085754
C13 H22 1.089245
C14 H23 1.090740
C14 H24 1.095537
C15 C17 1.355968
C16 H27 1.084372
C16 H26 1.088453
C16 H25 1.089281
C17 H28 1.080336

Solvation input

CPCM Dielectric -0.05995470Eh

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 -1668.68344066 Eh
Nuclear Repulsion 1679.79663114 Eh
Electronic Energy -3348.48007180 Eh
One Electron Energy -5629.33519318 Eh
Two Electron Energy 2280.85512138 Eh
Potential Energy -3332.90845006 Eh
Kinetic Energy 1664.22500940 Eh
Virial Ratio 2.00267898
Dispersion correction -0.014383366 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.48525 -18.46439 0.02086
y 8.67563 -5.12025 3.55538
z -11.54438 8.81867 -2.72571
μ [Debye] 11.38733

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68344066 Eh
Final Single Point Energy -1668.69782403
CPCM Dielectric -0.0599547 Eh
Nuclear Repulsion 1679.79663114 Eh
Dispersion correction -0.014383366 Eh

Report data Creative Commons License
This HTML file Creative Commons License