GENERAL INFO

Title: Thiacloprid_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352550
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 1.734593
S2 C9 1.820754
S2 C10 1.753593
N3 C10 1.329786
N3 C7 1.453399
N3 C8 1.446395
N4 C10 1.297699
N4 C16 1.307251
N5 C13 1.327896
N5 C15 1.310143
N6 C16 1.160529
C7 C9 1.516631
C7 H17 1.093435
C7 H18 1.089425
C8 H19 1.092969
C8 C11 1.504247
C8 H20 1.089878
C9 H21 1.088947
C9 H22 1.087099
C11 C13 1.388322
C11 C12 1.389524
C12 C14 1.383316
C12 H23 1.083293
C13 H24 1.084546
C14 H25 1.080632
C14 C15 1.385236

Solvation input

CPCM Dielectric -0.04045750Eh

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 -1463.95788881 Eh
Nuclear Repulsion 1223.37259915 Eh
Electronic Energy -2687.33048795 Eh
One Electron Energy -4434.52837563 Eh
Two Electron Energy 1747.19788768 Eh
Potential Energy -2924.01013523 Eh
Kinetic Energy 1460.05224642 Eh
Virial Ratio 2.00267500
Dispersion correction -0.011175470 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -7.73626 9.61709 1.88083
y 8.82816 -4.53523 4.29293
z -7.40851 5.15070 -2.25781
μ [Debye] 13.22333

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1463.95788881 Eh
Final Single Point Energy -1463.96906428
CPCM Dielectric -0.0404575 Eh
Nuclear Repulsion 1223.37259915 Eh
Dispersion correction -0.011175470 Eh

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