GENERAL INFO

Title: Thiacloprid_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352542
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 1.734122
S2 C9 1.820569
S2 C10 1.751326
N3 C10 1.325793
N3 C7 1.455023
N3 C8 1.446877
N4 C10 1.302322
N4 C16 1.306973
N5 C13 1.329365
N5 C15 1.311599
N6 C16 1.163894
C7 C9 1.516758
C7 H17 1.092328
C7 H18 1.089082
C8 H19 1.092101
C8 C11 1.503746
C8 H20 1.089148
C9 H21 1.088395
C9 H22 1.086582
C11 C13 1.387216
C11 C12 1.389172
C12 C14 1.383228
C12 H23 1.082923
C13 H24 1.084154
C14 H25 1.080446
C14 C15 1.384604

Solvation input

CPCM Dielectric -0.04836455Eh

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 -1463.95185365 Eh
Nuclear Repulsion 1226.06555251 Eh
Electronic Energy -2690.01740615 Eh
One Electron Energy -4439.83844816 Eh
Two Electron Energy 1749.82104201 Eh
Potential Energy -2923.99625149 Eh
Kinetic Energy 1460.04439784 Eh
Virial Ratio 2.00267626
Dispersion correction -0.011235835 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.68079 9.68104 2.00025
y 8.96934 -4.47327 4.49607
z -7.67829 5.18226 -2.49604
μ [Debye] 14.02507

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.95185365 Eh
Final Single Point Energy -1463.96308948
CPCM Dielectric -0.04836455 Eh
Nuclear Repulsion 1226.06555251 Eh
Dispersion correction -0.011235835 Eh

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