GENERAL INFO

Title: Thiacloprid_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352552
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 1.734600
S2 C10 1.755285
S2 C9 1.820835
N3 C7 1.452919
N3 C10 1.326769
N3 C8 1.452471
N4 C10 1.299477
N4 C16 1.308001
N5 C13 1.330107
N5 C15 1.308068
N6 C16 1.160569
C7 H18 1.089780
C7 C9 1.517296
C7 H17 1.093176
C8 C11 1.502598
C8 H19 1.091735
C8 H20 1.089056
C9 H21 1.088824
C9 H22 1.087108
C11 C13 1.385512
C11 C12 1.393141
C12 C14 1.380754
C12 H23 1.083381
C13 H24 1.084928
C14 H25 1.080678
C14 C15 1.387995

Solvation input

CPCM Dielectric -0.03855478Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
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 -1463.95849354 Eh
Nuclear Repulsion 1228.79417155 Eh
Electronic Energy -2692.75266509 Eh
One Electron Energy -4445.35936175 Eh
Two Electron Energy 1752.60669667 Eh
Potential Energy -2924.00713747 Eh
Kinetic Energy 1460.04864394 Eh
Virial Ratio 2.00267789
Dispersion correction -0.011264588 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -9.60253 10.49245 0.88991
y 8.69334 -5.06118 3.63216
z -3.74615 3.37651 -0.36964
μ [Debye] 9.55161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.95849354 Eh
Final Single Point Energy -1463.96975812
CPCM Dielectric -0.03855478 Eh
Nuclear Repulsion 1228.79417155 Eh
Dispersion correction -0.011264588 Eh

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