GENERAL INFO

Title: Thiamethoxam_CONF7_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352530
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 1.703706
S2 C18 1.722668
S2 C15 1.727831
O3 C14 1.399323
O3 C11 1.385888
O4 N10 1.216828
O5 N10 1.203535
N6 C11 1.457981
N6 C13 1.451553
N6 C12 1.353431
N7 C12 1.347007
N7 C14 1.438965
N7 C16 1.449503
N8 C12 1.311966
N8 N10 1.359627
N9 C17 1.361131
N9 C18 1.283156
C11 H20 1.100345
C11 H19 1.094232
C13 H22 1.088219
C13 C15 1.492279
C13 H21 1.093869
C14 H23 1.097786
C14 H24 1.087168
C15 C17 1.359693
C16 H26 1.089197
C16 H27 1.088421
C16 H25 1.088366
C17 H28 1.081951

Total SCF energy

Value Units
Total Energy -1668.65346880 Eh
Nuclear Repulsion 1669.66043851 Eh
Electronic Energy -3338.31390731 Eh
One Electron Energy -5609.31634071 Eh
Two Electron Energy 2271.00243341 Eh
Potential Energy -3332.94980272 Eh
Kinetic Energy 1664.29633392 Eh
Virial Ratio 2.00261800
Dispersion correction -0.013936395 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.52382 -17.85340 0.67042
y 17.86491 -15.25071 2.61420
z 3.18508 -2.90052 0.28457
μ [Debye] 6.89783

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.6534688 Eh
Final Single Point Energy -1668.66740519
Nuclear Repulsion 1669.66043851 Eh
Dispersion correction -0.013936395 Eh

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