GENERAL INFO

Title: THIABENDAZOLE_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/285769
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 1.402127
C1 C6 1.397299
C1 N14 1.378516
C2 C3 1.392274
C2 N13 1.380493
C3 C4 1.376426
C3 H8 1.081527
C4 C5 1.408165
C4 H9 1.081887
C5 C6 1.374139
C5 H10 1.081619
C6 H11 1.081252
C7 C15 1.452225
C7 N13 1.357997
C7 N14 1.304143
H12 N13 1.003485
C15 N21 1.375216
C15 C16 1.356948
C16 S20 1.708718
C16 H17 1.077146
C18 S20 1.669826
C18 N21 1.313931
C18 H19 1.079158
N21 H22 1.019822

Total SCF energy

Value Units
Total Energy -948.14889528 Eh
Nuclear Repulsion 893.73538277 Eh
Electronic Energy -1841.88427806 Eh
One Electron Energy -3051.73335782 Eh
Two Electron Energy 1209.84907976 Eh
Potential Energy -1892.75029611 Eh
Kinetic Energy 944.60140083 Eh
Virial Ratio 2.00375555
Dispersion correction -0.007236339 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -8.80355 11.96733 3.16378
y 0.11113 -0.47743 -0.36630
z -0.00035 0.00019 -0.00016
μ [Debye] 8.09541

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -948.14889528 Eh
Final Single Point Energy -948.1589602
Nuclear Repulsion 893.73538277 Eh
Zero point vibrational energy 0.16969505 Eh
Dispersion correction -0.007236339 Eh
Total enthalpy -947.97816017 Eh
Final Gibbs free energy -948.02519905 Eh

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