GENERAL INFO

Title: Thiacloprid_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352545
Program: Orca 5.0.3 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H9ClN4S
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 C15 1.734743
S2 C9 1.821695
S2 C10 1.750989
N3 C10 1.325504
N3 C7 1.455136
N3 C8 1.447265
N4 C10 1.301855
N4 C16 1.307818
N5 C15 1.310625
N5 C13 1.329543
N6 C16 1.163036
C7 C9 1.517767
C7 H18 1.088347
C7 H17 1.092232
C8 H20 1.091387
C8 C11 1.504278
C8 H19 1.090412
C9 H21 1.088233
C9 H22 1.086606
C11 C12 1.389747
C11 C13 1.386098
C12 H23 1.083116
C12 C14 1.382783
C13 H24 1.084270
C14 H25 1.080345
C14 C15 1.385196

Solvation input

CPCM Dielectric -0.05278279Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1463.95103073 Eh
Nuclear Repulsion 1242.26386776 Eh
Electronic Energy -2706.21489849 Eh
One Electron Energy -4472.75311536 Eh
Two Electron Energy 1766.53821687 Eh
Potential Energy -2923.99980163 Eh
Kinetic Energy 1460.04877089 Eh
Virial Ratio 2.00267269
Dispersion correction -0.011552456 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.95177 11.27491 -0.67687
y 15.57878 -9.47335 6.10543
z -1.87341 2.22069 0.34728
μ [Debye] 15.63877

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.95103073 Eh
Final Single Point Energy -1463.96258319
CPCM Dielectric -0.05278279 Eh
Nuclear Repulsion 1242.26386776 Eh
Dispersion correction -0.011552456 Eh

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