Parameters
Gas
CCl4
Nitromethene
DMSO
EHOMO (eV)
-6.63169
-5.25427
-6.824886218
-6.82679
ELUMO (eV)
-0.39865
-0.4928
-0.572527435
-0.57443
ΔEHOMO-LUMO gap (eV)
-6.23304
-4.76147
-6.252358783
-6.25236
Electronegativity (χ)
3.5151
2.380736
3.126179391
3.126179
Chemical hardness (η)
-3.11652
-2.38074
-3.126179391
-3.12618
Global softness (σ)
-0.32087
-0.42004
-0.319879276
-0.31988
Electrophilicity index (ω)
-1.98346
-1.19037
-1.563089696
-1.56309
Dipole moment (μ)
15.44518
17.7527
21.17546183
20.47384
Table 7:
HOMO, LUMO, Kubo gap, global electronegativity, global hardness and softness, global electrophilicity index of propylbenzene.