TD-DFT/B3LYP/ 6-311G++(d,p) Gas DMSO Ethanol Methanol
Etotal (Hartree) -402.41 -402.47 -402.47 -402.47
EHOMO (eV) 5.1810 6.3797 6.3590 6.3383
ELUMO (eV) 1.7279 0.3559 0.3673 0.3804
ΔEHOMO-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
ΔEHOMO-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.