GENERAL INFO

Title: Thiamethoxam_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352502
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 1.705393
S2 C18 1.718217
S2 C15 1.728721
O3 C14 1.392608
O3 C11 1.402202
O4 N10 1.223104
O5 N10 1.230638
N6 C11 1.448687
N6 C13 1.452472
N6 C12 1.334989
N7 C16 1.448349
N7 C14 1.463824
N7 C12 1.326068
N8 N10 1.311246
N8 C12 1.353736
N9 C17 1.366770
N9 C18 1.283832
C11 H20 1.095887
C11 H19 1.087095
C13 H21 1.087448
C13 C15 1.490630
C13 H22 1.090034
C14 H24 1.090303
C14 H23 1.095751
C15 C17 1.356388
C16 H26 1.089254
C16 H27 1.088567
C16 H25 1.085920
C17 H28 1.080406

Solvation input

CPCM Dielectric -0.05801176Eh

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 -1668.68473400 Eh
Nuclear Repulsion 1659.75252389 Eh
Electronic Energy -3328.43725789 Eh
One Electron Energy -5589.20028883 Eh
Two Electron Energy 2260.76303094 Eh
Potential Energy -3332.92376927 Eh
Kinetic Energy 1664.23903527 Eh
Virial Ratio 2.00267131
Dispersion correction -0.013794476 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.24031 -18.42974 -0.18943
y 16.49009 -11.96727 4.52282
z -3.29741 3.57037 0.27296
μ [Debye] 11.52707

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.684734 Eh
Final Single Point Energy -1668.69852848
CPCM Dielectric -0.05801176 Eh
Nuclear Repulsion 1659.75252389 Eh
Dispersion correction -0.013794476 Eh

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