Table 7 Theoretical energy calculations and dipole moment of the studied compounds and their interaction products.

From: Exploring corrosion behavior, antimicrobial evaluation, molecular docking and DFT calculation of thiosemicarbazone ligand and its metal complexes

ID

Etotal (HF)

Dipole momentum

Energy (eV)

I

A

η

S

µ

X

EHOMO

ELUMO

ΔE

HL

− 916.456

5.868

− 6.468

− 2.048

4.419

6.468

2.048

− 2.210

− 0.453

− 1.524

4.258

Ni

− 1849.822

9.124891

− 6.503

− 3.066

3.437

6.503

3.066

− 1.719

− 0.582

− 2.033

4.785

Co

− 1849.831

8.541

− 6.497

− 3.136

3.361

6.497

3.136

− 1.680

− 0.595

− 2.068

4.817

Cd

− 1744.539

12.458

− 6.424

− 2.701

3.723

6.424

2.701

− 1.862

− 0.537

− 1.851

4.563

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