GENERAL INFO

Title: Thiamethoxam_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352493
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 1.702772
S2 C18 1.718133
S2 C15 1.727889
O3 C11 1.404700
O3 C14 1.390947
O4 N10 1.229437
O5 N10 1.222849
N6 C11 1.448317
N6 C13 1.458804
N6 C12 1.345539
N7 C16 1.449329
N7 C14 1.464999
N7 C12 1.325977
N8 N10 1.316093
N8 C12 1.347393
N9 C17 1.367024
N9 C18 1.283258
C11 H19 1.094807
C11 H20 1.086978
C13 H21 1.087230
C13 C15 1.490728
C13 H22 1.089140
C14 H24 1.096181
C14 H23 1.090674
C15 C17 1.356605
C16 H25 1.088867
C16 H26 1.089249
C16 H27 1.086498
C17 H28 1.080470

Solvation input

CPCM Dielectric -0.05705429Eh

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 -1668.68489724 Eh
Nuclear Repulsion 1697.98740487 Eh
Electronic Energy -3366.67230210 Eh
One Electron Energy -5666.23717090 Eh
Two Electron Energy 2299.56486880 Eh
Potential Energy -3332.91536868 Eh
Kinetic Energy 1664.23047144 Eh
Virial Ratio 2.00267657
Dispersion correction -0.014683870 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.44838 -17.69986 0.74851
y 15.27226 -10.81294 4.45932
z -8.83278 6.87094 -1.96184
μ [Debye] 12.52842

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68489724 Eh
Final Single Point Energy -1668.69958111
CPCM Dielectric -0.05705429 Eh
Nuclear Repulsion 1697.98740487 Eh
Dispersion correction -0.014683870 Eh

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