GENERAL INFO

Title: Thiamethoxam_CONF32_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352496
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 1.704342
S2 C18 1.718744
S2 C15 1.727517
O3 C14 1.392815
O3 C11 1.401649
O4 N10 1.232503
O5 N10 1.224475
N6 C11 1.449483
N6 C13 1.452142
N6 C12 1.334557
N7 C16 1.449437
N7 C14 1.464301
N7 C12 1.325128
N8 C12 1.355769
N8 N10 1.309582
N9 C17 1.367280
N9 C18 1.283769
C11 H20 1.087312
C11 H19 1.095730
C13 H22 1.086974
C13 C15 1.489928
C13 H21 1.090366
C14 H23 1.090216
C14 H24 1.095990
C15 C17 1.356066
C16 H26 1.089100
C16 H27 1.086361
C16 H25 1.088981
C17 H28 1.080580

Solvation input

CPCM Dielectric -0.05882488Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1668.68519601 Eh
Nuclear Repulsion 1654.52129645 Eh
Electronic Energy -3323.20649246 Eh
One Electron Energy -5578.57924370 Eh
Two Electron Energy 2255.37275124 Eh
Potential Energy -3332.90932346 Eh
Kinetic Energy 1664.22412745 Eh
Virial Ratio 2.00268057
Dispersion correction -0.013854853 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.01753 -18.67149 -0.65395
y 16.51720 -12.16145 4.35575
z 1.34629 -1.95173 -0.60544
μ [Debye] 11.30079

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68519601 Eh
Final Single Point Energy -1668.69905086
CPCM Dielectric -0.05882488 Eh
Nuclear Repulsion 1654.52129645 Eh
Dispersion correction -0.013854853 Eh

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