Table 1.

Calculated (B3LYP/LAN2DZ) stabilization energy (E) relative energies (ΔE) and free energy solvation (ΔG_solv), dipolar moment (μ), for Cpx and Lev in aqueous solution at different pH values.

Ciprofloxacin
pH	E	ΔE (kJ/mol)	ΔGsolv (kJ/mol)	μ(D)
4.5	−1148.74	0	−385.9	42.2
7.4	−1148.28	1206	−440.7	61.9
10	−1147.81	2413	−348.9	36.2
Levofloxacin
4.5	−1261.97	0	−426.9	31.7
7.4	−1261.51	263.4	−515.5	58.6
10	−1261.04	558.2	−418.7	33.9