Table 2 Energies of the HOMO (EH) and LUMO (EL) orbitals, as well as the HOMO-LUMO energy gap (Eg), are presented in eV. Additionally, the chemical potential (µ), chemical hardness (η), softness (s), and electrophilicity (ω) of the test compounds are also provided in eV.

From: Molecular insights into antibiofilm inhibitors of Streptococcus mutans glucosyltransferases through in silico approaches

Compounds

EH

EL

Eg

µ

η

s

ω

I

−5.25

−2.81

2.40

4.02

1.20

0.42

6.73

II

−5.96

−1.70

4.26

3.83

2.13

0.23

3.44

III

−4.90

−0.73

4.17

3.81

2.09

0.24

1.89

IV

−5.35

−2.37

2.98

3.86

1.49

0.34

4.99

V

−5.34

−0.03

5.31

2.68

2.65

0.19

1.36

VI

−5.26

−1.29

3.97

3.27

1.98

0.33

3.61

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