GENERAL INFO

Title: Thiamethoxam_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352503
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 1.703111
S2 C18 1.717528
S2 C15 1.727069
O3 C14 1.400641
O3 C11 1.393323
O4 N10 1.231366
O5 N10 1.224108
N6 C11 1.461054
N6 C13 1.456226
N6 C12 1.337359
N7 C12 1.328660
N7 C14 1.453318
N7 C16 1.450791
N8 C12 1.352095
N8 N10 1.311064
N9 C17 1.366820
N9 C18 1.283575
C11 H20 1.089721
C11 H19 1.096594
C13 H22 1.087302
C13 C15 1.491512
C13 H21 1.090729
C14 H24 1.094915
C14 H23 1.086533
C15 C17 1.356550
C16 H25 1.087907
C16 H26 1.088842
C16 H27 1.086818
C17 H28 1.080472

Solvation input

CPCM Dielectric -0.05687933Eh

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 -1668.68333816 Eh
Nuclear Repulsion 1682.67681274 Eh
Electronic Energy -3351.36015089 Eh
One Electron Energy -5635.11223329 Eh
Two Electron Energy 2283.75208240 Eh
Potential Energy -3332.90675730 Eh
Kinetic Energy 1664.22341914 Eh
Virial Ratio 2.00267988
Dispersion correction -0.014435903 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.25026 -17.24012 0.01013
y 17.51607 -12.93870 4.57737
z 2.92257 -2.78976 0.13281
μ [Debye] 11.63968

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.68333816 Eh
Final Single Point Energy -1668.69777406
CPCM Dielectric -0.05687933 Eh
Nuclear Repulsion 1682.67681274 Eh
Dispersion correction -0.014435903 Eh

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