α-Cl

β-Cl

γ-Cl

δ-Cl

ε-Cl

HOMO

−5.278

−5.406

−5.293

−5.162

−5.178

LUMO

−3.297

−3.011

−3.098

−3.243

−3.244

ΔE

1.981

2.395

2.195

1.919

1.934

µ

−4.288

−4.209

−4.196

−4.203

−4.211

η

0.990

1.198

1.098

0.960

0.967