GENERAL INFO

Title: Thiamethoxam_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352539
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 1.702075
S2 C15 1.727498
S2 C18 1.724499
O3 C14 1.385335
O3 C11 1.396271
O4 N10 1.218465
O5 N10 1.204662
N6 C13 1.448169
N6 C11 1.436085
N6 C12 1.351163
N7 C14 1.458080
N7 C16 1.445171
N7 C12 1.348872
N8 N10 1.356852
N8 C12 1.313230
N9 C18 1.279505
N9 C17 1.363645
C11 H20 1.099714
C11 H19 1.088806
C13 H22 1.092114
C13 C15 1.496067
C13 H21 1.087918
C14 H23 1.100822
C14 H24 1.093658
C15 C17 1.359213
C16 H25 1.089582
C16 H27 1.091443
C16 H26 1.087286
C17 H28 1.080603

Total SCF energy

Value Units
Total Energy -1668.65109722 Eh
Nuclear Repulsion 1636.21738941 Eh
Electronic Energy -3304.86848663 Eh
One Electron Energy -5542.14128314 Eh
Two Electron Energy 2237.27279651 Eh
Potential Energy -3332.93198809 Eh
Kinetic Energy 1664.28089087 Eh
Virial Ratio 2.00262588
Dispersion correction -0.013779267 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.41679 -22.82730 -0.41050
y 10.75133 -7.96200 2.78933
z -1.45040 1.47667 0.02627
μ [Debye] 7.16659

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.65109722 Eh
Final Single Point Energy -1668.66487649
Nuclear Repulsion 1636.21738941 Eh
Dispersion correction -0.013779267 Eh

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