GENERAL INFO

Title: Thiamethoxam_CONF48_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352533
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 1.700841
S2 C15 1.725204
S2 C18 1.723045
O3 C11 1.400261
O3 C14 1.385317
O4 N10 1.219116
O5 N10 1.204310
N6 C11 1.437132
N6 C13 1.454892
N6 C12 1.355335
N7 C16 1.446044
N7 C14 1.457685
N7 C12 1.348119
N8 C12 1.310825
N8 N10 1.359375
N9 C18 1.281005
N9 C17 1.362322
C11 H19 1.087112
C11 H20 1.097452
C13 H21 1.092159
C13 C15 1.491654
C13 H22 1.089100
C14 H24 1.094850
C14 H23 1.100285
C15 C17 1.358579
C16 H26 1.091462
C16 H25 1.090605
C16 H27 1.084704
C17 H28 1.081407

Total SCF energy

Value Units
Total Energy -1668.64963793 Eh
Nuclear Repulsion 1662.29422059 Eh
Electronic Energy -3330.94385853 Eh
One Electron Energy -5594.14192705 Eh
Two Electron Energy 2263.19806852 Eh
Potential Energy -3332.93655130 Eh
Kinetic Energy 1664.28691337 Eh
Virial Ratio 2.00262138
Dispersion correction -0.014089090 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 20.56151 -20.67487 -0.11335
y 10.24952 -7.90880 2.34072
z 1.07441 -1.77625 -0.70184
μ [Debye] 6.21801

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.64963793 Eh
Final Single Point Energy -1668.66372702
Nuclear Repulsion 1662.29422059 Eh
Dispersion correction -0.014089090 Eh

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