Table 7 Density functional theory calculations of selected ligands.

From: Chemical finger-printing, antioxidant activity and in silico validation of phytometabolites of Octhochloa compressa

Ligand

Dipole moment (Debye)

HOMO

(a.u.)

LUMO

(a.u.)

Energy gap (ΔEGap)(ev)

Ionization

Potential (eV)

Electron affinity (eV)

Electro-negitivity χ (eV)

ECP µ (eV)

Hardness η (eV)

Softness

S (eV)

Electrophilicity

ω (eV)

Lignan

4.308

−0.18911

−0.04867

3.833

5.146

1.324

3.235

−3.235

1.911

0.523

2.738

Oxindole.1

3.4161

−0.30660

0.12485

11.7404

8.3430

−3.3973

2.4728

−2.4728

5.8702

0.1704

0.5208

Acridone.1

6.1267

−0.21078

−0.05891

4.134

5.737

1.603

3.670

−3.670

2.067

0.484

3.259

Apigenin.1

7.5172

−0.21807

−0.05153

4.534

5.934

1.403

3.669

−3.669

2.266

0.441

2.971

Anthocyanin.1

1.3636

−0.15013

−0.03448

3.147

4.085

0.939

2.512

−2.512

1.573

0.636

2.005

  1. The analysis was performed on top-scoring ligands identified from molecular docking to characterize their electronic structures and reactivity profiles. LUMO = lowest unoccupied molecular orbital, HOMO = highest occupied molecular orbital, ECP = electrochemical potential.
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