GENERAL INFO

Title: Thiamethoxam_CONF30_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352498
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 1.703376
S2 C18 1.718234
S2 C15 1.724377
O3 C11 1.403957
O3 C14 1.391464
O4 N10 1.232566
O5 N10 1.224896
N6 C13 1.454040
N6 C11 1.450146
N6 C12 1.340407
N7 C12 1.323322
N7 C14 1.464870
N7 C16 1.449151
N8 C12 1.352350
N8 N10 1.309824
N9 C18 1.282508
N9 C17 1.367045
C11 H20 1.086134
C11 H19 1.095153
C13 H22 1.089865
C13 C15 1.498041
C13 H21 1.088972
C14 H23 1.090492
C14 H24 1.095810
C15 C17 1.357428
C16 H26 1.086234
C16 H27 1.088964
C16 H25 1.089036
C17 H28 1.080105

Solvation input

CPCM Dielectric -0.06412274Eh

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 -1668.68337630 Eh
Nuclear Repulsion 1702.91734460 Eh
Electronic Energy -3371.60072089 Eh
One Electron Energy -5676.80429330 Eh
Two Electron Energy 2305.20357240 Eh
Potential Energy -3332.89835834 Eh
Kinetic Energy 1664.21498205 Eh
Virial Ratio 2.00268499
Dispersion correction -0.015739634 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.62768 -20.96559 1.66209
y 19.75852 -14.39817 5.36035
z -0.39612 -0.97935 -1.37547
μ [Debye] 14.68706

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1668.6833763 Eh
Final Single Point Energy -1668.69911593
CPCM Dielectric -0.06412274 Eh
Nuclear Repulsion 1702.9173446 Eh
Dispersion correction -0.015739634 Eh

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