Theoretical Investigation of the Structural, Spectroscopic, Electronic, and Pharmacological Properties of 4-Nerolidylcathecol, an Important Bioactive Molecule

Table 1

Calculated energy parameters for 4NRC using B3LYP/6-311 G (2d,p) basis set.

Parameters	4-Nerolidylcathecol
Energy (a.u.)	−968.9768
Dipole moment (debye)	2.09
EHOMO (eV)	−5.68
ELUMO (eV)	−0.01
EHOMO-LUMO (eV)	5.67
EHOMO−1 (eV)	−6.19
ELUMO+1 (eV)	−0.18
E(HOMO−1)−(LUMO+1) (eV)	6.01
Hardness ()	2.83
Chemical potential ()	−2.84
Electronegativity ()	2.84
Electrophilicity index ()	1.42