Table 5 Calculated energy components, EHOMO, ELUMO, energy band gap (EH− EL), chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S) and global electrophilicity index (ω) for N-(pyridin-2-yl)hydrazinecarbothioamide
From: Pyridyl thiosemicarbazide: synthesis, crystal structure, DFT/B3LYP, molecular docking studies and its biological investigations
|
Energy components
|
Kcal/mol
|
Energetic parameters
| |
|---|
|
Nuclear repulsion
|
4.14 × 105
|
EH (eV)
|
− 5.956
|
|
Total one-electron terms
|
− 1.55 × 106
|
EL (eV)
|
− 1.375
|
|
Electron-nuclear
|
− 2.08 × 106
|
(EH − EL) (eV)
|
− 4.580
|
|
Kinetic
|
5.32 × 105
|
Χ (eV)
|
3.665
|
|
Total two-electron terms
|
6.04 × 105
|
µ (eV)
|
− 3.665
|
|
Coulomb
|
6.60 × 105
|
η (eV)
|
2.290
|
|
Exchange and correlation
|
− 5.58 × 104
|
S (eV−1)
|
1.145
|
|
Electronic energy
|
− 9.48 × 105
|
ω (eV)
|
2.933
|
|
Gas phase energy
|
− 5.34 × 105
|
Ϭ (eV)
|
0.436
|
