GENERAL INFO

Title: Thiacloprid_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352546
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 1.734967
S2 C9 1.821375
S2 C10 1.749567
N3 C10 1.329481
N3 C7 1.457654
N3 C8 1.452235
N4 C10 1.300827
N4 C16 1.307975
N5 C15 1.310077
N5 C13 1.329904
N6 C16 1.162998
C7 C9 1.516556
C7 H18 1.092288
C7 H17 1.088332
C8 H20 1.090896
C8 C11 1.505046
C8 H19 1.090070
C9 H21 1.086846
C9 H22 1.088321
C11 C12 1.390931
C11 C13 1.385832
C12 H23 1.082678
C12 C14 1.382253
C13 H24 1.084286
C14 H25 1.080307
C14 C15 1.385331

Solvation input

CPCM Dielectric -0.05249481Eh

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 -1463.95103924 Eh
Nuclear Repulsion 1249.72933224 Eh
Electronic Energy -2713.68037149 Eh
One Electron Energy -4487.92871682 Eh
Two Electron Energy 1774.24834533 Eh
Potential Energy -2923.99456639 Eh
Kinetic Energy 1460.04352715 Eh
Virial Ratio 2.00267630
Dispersion correction -0.011664884 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.58130 11.52824 -1.05306
y 16.76547 -10.50765 6.25781
z -2.06224 2.38108 0.31883
μ [Debye] 16.15009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.95103924 Eh
Final Single Point Energy -1463.96270413
CPCM Dielectric -0.05249481 Eh
Nuclear Repulsion 1249.72933224 Eh
Dispersion correction -0.011664884 Eh

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