GENERAL INFO

Title: Thiacloprid_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352548
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 1.734944
S2 C10 1.754058
S2 C9 1.822415
N3 C7 1.454110
N3 C10 1.329159
N3 C8 1.449618
N4 C16 1.308474
N4 C10 1.297507
N5 C15 1.308460
N5 C13 1.328974
N6 C16 1.160268
C7 H17 1.088777
C7 H18 1.093634
C7 C9 1.516848
C8 H19 1.092056
C8 C11 1.503515
C8 H20 1.090685
C9 H21 1.087151
C9 H22 1.089102
C11 C12 1.391040
C11 C13 1.385619
C12 H23 1.083257
C12 C14 1.381798
C13 H24 1.084783
C14 C15 1.386808
C14 H25 1.080695

Solvation input

CPCM Dielectric -0.04409329Eh

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 -1463.95714611 Eh
Nuclear Repulsion 1240.07749983 Eh
Electronic Energy -2704.03464594 Eh
One Electron Energy -4468.57937127 Eh
Two Electron Energy 1764.54472533 Eh
Potential Energy -2924.01325612 Eh
Kinetic Energy 1460.05611001 Eh
Virial Ratio 2.00267184
Dispersion correction -0.011418913 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.98602 11.18836 -0.79766
y 16.13527 -10.64553 5.48974
z -2.64358 0.12466 -2.51892
μ [Debye] 15.48588

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.95714611 Eh
Final Single Point Energy -1463.96856502
CPCM Dielectric -0.04409329 Eh
Nuclear Repulsion 1240.07749983 Eh
Dispersion correction -0.011418913 Eh

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