TD-DFT/B3LYP/
6-311G++(d,p)
Gas
DMSO
Ethanol
Methanol
E
total
(Hartree)
-402.41
-402.47
-402.47
-402.47
E
HOMO
(eV)
5.1810
6.3797
6.3590
6.3383
E
LUMO
(eV)
1.7279
0.3559
0.3673
0.3804
ΔE
HOMO-LUMO gap
(eV)
3.453
6.023
5.991
5.9597
EHOMO-1 (eV)
5.627
6.666
6.777
6.7574
ELUMO+1 (eV)
0.3439
0.0816
0.0772
0.0723
ΔE
HOMO-1-LUMO+1 gap
(eV)
5.284
6.584
6.699
6.684
Chemical hardness (h)
1.7265
3.0119
2.9958
2.9789
Electronegativity (χ)
3.4544
3.3678
3.36315
3.3593
Chemical potential (μ)
0.514
0.617
0.614
0.611
Chemical softness (S)
0.2895
0.1660
0.16690
0.1678
Electrophilicity index (ω)
3.455
1.882
1.859
1.894
Dipole moment
12.245
15.759
15.703
15.646
Table 7:
Calculated energies values, chemical hardness, electro negativity, Chemical potential, Electrophilicity index of L-Valine from UV-Visible region.
