GENERAL INFO

Title: Thiamethoxam_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352507
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 1.702735
S2 C15 1.726490
S2 C18 1.717312
O3 C14 1.400132
O3 C11 1.392198
O4 N10 1.236175
O5 N10 1.227041
N6 C13 1.460298
N6 C11 1.462628
N6 C12 1.330683
N7 C12 1.323887
N7 C14 1.453480
N7 C16 1.449884
N8 C12 1.362279
N8 N10 1.301860
N9 C18 1.283125
N9 C17 1.366726
C11 H19 1.096449
C11 H20 1.089571
C13 H21 1.090756
C13 C15 1.490127
C13 H22 1.089694
C14 H23 1.086879
C14 H24 1.095426
C15 C17 1.356336
C16 H26 1.086161
C16 H25 1.089185
C16 H27 1.087348
C17 H28 1.080179

Solvation input

CPCM Dielectric -0.06554130Eh

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 -1668.68337801 Eh
Nuclear Repulsion 1718.14574361 Eh
Electronic Energy -3386.82912161 Eh
One Electron Energy -5707.07233043 Eh
Two Electron Energy 2320.24320881 Eh
Potential Energy -3332.90485022 Eh
Kinetic Energy 1664.22147221 Eh
Virial Ratio 2.00268108
Dispersion correction -0.015987733 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.55949 -18.90903 0.65046
y 14.73157 -9.09246 5.63911
z 4.05546 -3.36015 0.69530
μ [Debye] 14.53635

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68337801 Eh
Final Single Point Energy -1668.69936574
CPCM Dielectric -0.0655413 Eh
Nuclear Repulsion 1718.14574361 Eh
Dispersion correction -0.015987733 Eh

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