GENERAL INFO

Title: THIABENDAZOLE_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285770
Program: Orca 5.0.2 - RELEASE
Author: Ieritano, Christian: Haack, Alexander
Formula: C10H8N3S
Calculation type: Geometry optimization Minimum
Method: DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 C2 1.391763
C1 N14 1.389095
C1 C6 1.387577
C2 N13 1.393750
C2 C3 1.387134
C3 C4 1.379878
C3 H8 1.081235
C4 C5 1.402374
C4 H9 1.081392
C5 C6 1.379566
C5 H10 1.081380
C6 H11 1.081078
C7 C15 1.448207
C7 N13 1.332973
C7 N14 1.327813
H12 N13 1.005218
N14 H22 1.009657
C15 N21 1.367628
C15 C16 1.364410
C16 S20 1.693830
C16 H17 1.078285
C18 S20 1.712250
C18 N21 1.293518
C18 H19 1.080635

Total SCF energy

Value Units
Total Energy -948.17207760 Eh
Nuclear Repulsion 892.96510714 Eh
Electronic Energy -1841.13718474 Eh
One Electron Energy -3049.87672937 Eh
Two Electron Energy 1208.73954463 Eh
Potential Energy -1892.80363320 Eh
Kinetic Energy 944.63155560 Eh
Virial Ratio 2.00374805
Dispersion correction -0.007351156 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x 10.29040 -10.23519 0.05521
y -0.17788 -0.42378 -0.60167
z 0.00012 -0.00013 -0.00000
μ [Debye] 1.53574

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -948.1720776 Eh
Final Single Point Energy -948.18215014
Nuclear Repulsion 892.96510714 Eh
Zero point vibrational energy 0.17007045 Eh
Dispersion correction -0.007351156 Eh
Total enthalpy -948.00099278 Eh
Final Gibbs free energy -948.04802755 Eh

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