GENERAL INFO

Title: Thiacloprid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352553
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 1.735301
S2 C10 1.752310
S2 C9 1.820005
N3 C7 1.453685
N3 C10 1.331080
N3 C8 1.454677
N4 C16 1.308334
N4 C10 1.298361
N5 C13 1.328986
N5 C15 1.309004
N6 C16 1.160354
C7 H18 1.093731
C7 H17 1.089308
C7 C9 1.517426
C8 C11 1.504067
C8 H19 1.090365
C8 H20 1.088689
C9 H22 1.088834
C9 H21 1.087242
C11 C13 1.386910
C11 C12 1.393124
C12 C14 1.381987
C12 H23 1.082437
C13 H24 1.085066
C14 C15 1.387067
C14 H25 1.080722

Solvation input

CPCM Dielectric -0.03736910Eh

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 -1463.95840981 Eh
Nuclear Repulsion 1237.35636435 Eh
Electronic Energy -2701.31477416 Eh
One Electron Energy -4462.69320940 Eh
Two Electron Energy 1761.37843524 Eh
Potential Energy -2924.00988748 Eh
Kinetic Energy 1460.05147767 Eh
Virial Ratio 2.00267589
Dispersion correction -0.011522522 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -10.45955 10.83802 0.37846
y 9.98899 -6.14780 3.84119
z -5.32313 4.40567 -0.91746
μ [Debye] 10.08414

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.95840981 Eh
Final Single Point Energy -1463.96993233
CPCM Dielectric -0.0373691 Eh
Nuclear Repulsion 1237.35636435 Eh
Dispersion correction -0.011522522 Eh

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