Table 2 Quantum chemical parameters of BagA obtained from DFT analysis.

From: Multifunctional in vitro, in silico and DFT analyses on antimicrobial BagremycinA biosynthesized by Micromonospora chokoriensis CR3 from Hieracium canadense

Sr. No

Parameter

Value

1

EHOMO (I) (eV)

− 5.51003

2

ELUMO (A) (eV)

− 1.12002

3

Energy Gap ΔE (eV)

4.390

4

Electronegativity χ (eV)

3.315

5

Global Hardness η (eV)

2.195

6

Global Softness σ (eV)

0.510

7

Chemical Potential μ (eV)

− 3.315

8

Electrophilicity ω (eV)

2.503

9

Dipole moment (Debye)

3.694

10

Electronic Energy (eV)

− 23,397.46

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