Table 5 Calculated energy values and thermochemical parameters for modeled structures.
From: Modeling the functionalized genistein-hyoscyamine derivatives
Molecule Descriptor | 01 | 02 | 03 | 04 | 05 | 06 |
|---|---|---|---|---|---|---|
Total energy (eV) | −51573.566132884 | −51573.561316469 | −51573.364550951 | −51573.605834293 | −51573.69209438 | −51573.258181651 |
HOMO (eV) | −5.494794765 | −5.616973879 | −5.66731494 | −5.321458249 | −5.430303785 | −5.498060131 |
LUMO (eV) | −1.700167271 | −1.548055634 | −1.565743034 | −1.737446867 | −1.579348726 | −1.438121643 |
Band gap energy (eV) | 3.794627494 | 4.068918245 | 4.101571906 | 3.584011382 | 3.850955059 | 4.059938488 |
Binding energy (eV) | −0.621725694 | −0.616909279 | −0.420143761 | −0.661427102998 | −0.74768719 | −0.313774460999 |
Dipole moment (Debye) | 5.183797 | 5.998336 | 4.686252 | 3.811547 | 4.843281 | 5.374763 |
Zero-point energy (eV) | 16.503105728 | 16.503677167 | 16.479894418 | 16.506915322 | 16.513037883 | 16.473526954 |
Enthalpy (H) (eV) | 17.517219586 | 17.515342 | 17.501899577 | 17.513437204 | 17.518825058 | 17.497845081 |
Free energy (eV) | 14.4533266 | 14.483204696 | 14.40581552 | 14.524756479 | 14.521164577 | 14.411829236 |
Heat Capacity (Cv) (cal/mol-kelvin) | 141.575 | 141.470 | 142.205 | 141.373 | 141.157 | 142.545 |
Entropy (S) (cal/mol-kelvin) | 236.977 | 234.521 | 239.468 | 231.163 | 231.856 | 238.689 |
