Table 2.

Frontier molecular orbitals properties for tucatinib

Property	Values
HOMO (eV)	− 5.59
LUMO (eV)	− 1.59
Energy gap ∆E (eV)	4.00
Ionisation energy (I = ɛHOMO = -HOMO) (eV)	5.59
Electron affinity (A = ɛLUMO = -LUMO) (eV)	1.59
Global hardness (η = (I − A)/2) (eV)	2.00
Global softness (S = 1/η)	0.50
Chemical potential (μ = − (I + A)/2) (eV)	− 3.59
Electronegativity (χ = − μ) (eV)	3.59
Electrophilicity index (ω = μ2/2η)	3.22
Nucleophilicity index (N = 1/ω)	0.31
∆Nmax	1.79
Electroaccepting power ω + = A2/2(I − A)	0.31
Electrodonating power ω + = I2/2(I − A)	− 37.63