GENERAL INFO

Title: Thiamethoxam_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352536
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 1.701817
S2 C15 1.728531
S2 C18 1.723014
O3 C14 1.399047
O3 C11 1.386114
O4 N10 1.204639
O5 N10 1.217023
N6 C13 1.451191
N6 C11 1.458138
N6 C12 1.354693
N7 C14 1.437174
N7 C16 1.448757
N7 C12 1.347897
N8 N10 1.359832
N8 C12 1.311043
N9 C18 1.279975
N9 C17 1.362774
C11 H20 1.094538
C11 H19 1.100844
C13 H22 1.093776
C13 C15 1.498427
C13 H21 1.087419
C14 H23 1.087322
C14 H24 1.097801
C15 C17 1.360725
C16 H26 1.088638
C16 H25 1.089572
C16 H27 1.088270
C17 H28 1.080077

Total SCF energy

Value Units
Total Energy -1668.65106301 Eh
Nuclear Repulsion 1638.80858781 Eh
Electronic Energy -3307.45965082 Eh
One Electron Energy -5547.40352756 Eh
Two Electron Energy 2239.94387674 Eh
Potential Energy -3332.92905563 Eh
Kinetic Energy 1664.27799263 Eh
Virial Ratio 2.00262761
Dispersion correction -0.013868984 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.43329 -23.41868 0.01462
y 10.69251 -7.84388 2.84864
z -1.45176 0.97852 -0.47324
μ [Debye] 7.33999

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.65106301 Eh
Final Single Point Energy -1668.66493199
Nuclear Repulsion 1638.80858781 Eh
Dispersion correction -0.013868984 Eh

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