EHOMO

(Ha)

ELUMO

(Ha)

∆E

(Ha)

η

(Ha)

χ

(Ha)

σ

(Ha)

μ

(Ha)

EBind

(kcal/mol)

∆N (kJ/mol)

2−PHP

−0.1911

−0.0675

0.1236

0.0618

0.1293

16.1812

−0.1293

−41.76

0.3810

3-DBP

−0.1978

−0.0379

0.1599

0.0800

0.1179

12.5000

−0.1179

−102.7

0.1828

2-HBS

−0.2065

−0.0592

0.1473

0.0737

0.1329

13.5685

−0.1329

−49.53

0.2950

9-ZTD

−0.2146

−0.0717

0.1429

0.0715

0.1432

13.9860

−0.1432

−70.98

0.2321

1-EHD

−0.2263

0.0364

0.2627

0.1314

0.0950

7.6104

−0.0950

−78.5

0.3097