GENERAL INFO

Title: Thiamethoxam_CONF26_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352537
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 1.704303
S2 C18 1.723591
S2 C15 1.727452
O3 C14 1.384790
O3 C11 1.396307
O4 N10 1.204031
O5 N10 1.218240
N6 C11 1.436504
N6 C13 1.448645
N6 C12 1.349505
N7 C16 1.445464
N7 C14 1.458998
N7 C12 1.346835
N8 N10 1.357375
N8 C12 1.314570
N9 C17 1.361702
N9 C18 1.282620
C11 H20 1.099714
C11 H19 1.088382
C13 H21 1.088936
C13 C15 1.492410
C13 H22 1.092210
C14 H24 1.093658
C14 H23 1.101036
C15 C17 1.358982
C16 H26 1.091267
C16 H27 1.089189
C16 H25 1.087467
C17 H28 1.081772

Total SCF energy

Value Units
Total Energy -1668.65284187 Eh
Nuclear Repulsion 1661.33723009 Eh
Electronic Energy -3329.99007197 Eh
One Electron Energy -5592.59575087 Eh
Two Electron Energy 2262.60567891 Eh
Potential Energy -3332.94107930 Eh
Kinetic Energy 1664.28823743 Eh
Virial Ratio 2.00262251
Dispersion correction -0.013707976 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.16271 -17.83296 0.32976
y 17.50097 -14.86545 2.63551
z -3.09095 3.19638 0.10543
μ [Debye] 6.75649

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.65284187 Eh
Final Single Point Energy -1668.66654985
Nuclear Repulsion 1661.33723009 Eh
Dispersion correction -0.013707976 Eh

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