Table 3.
DMOL3 computed certain energy characteristics of HL and its complexes (1–3) using the DFT method.
| Compound | Energy components (kcal/mol) |
Dipole moment (D) | ||||||
|---|---|---|---|---|---|---|---|---|
| Total of the atomic energies | Kinetic energy | Electrostatic energy | Exchang-Corelation energy | Energy from spin polarisation | Overall Energy | Binding Energy |
||
| HL | −1095719.6 | −8471.3797 | −1245.3199 | 2290.9058 | 1757.86212 | −1101389.36 | −5668.22 | 14.9297 |
| (1) | −1438232.4 | −8061.6076 | −3997.16334 | 2880.53818 | 2169.98721 | −1445233.37 | −7008.25 | 9.5543 |
| (2) | −1454970.9 | −7818.9569 | −4193.05773 | 2873.59723 | 2140.159106 | −1461962.10 | −6998.26 | 9.0296 |
| (3) | −1473222.4 | −9718.7384 | −2105.27390 | 2796.342138 | 2118.398579 | −1480121.81 | −6909.27 | 10.3193 |