Non-covalent interactions involving halogenated derivatives of capecitabine and thymidylate synthase: a computational approach

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Table 1 Stoichiometry, electronic energy, enthalpy, Gibbs free energy (in Hartree) and dipole moment (in Debye) of Capecitabine and its halogenated derivatives

Ligands	Stoichiometry	Sum of electronic and thermal energies	Sum of electronic and thermal enthalpies	Sum of electronic and thermal free energies	Dipole moment
Capecitabine	C₁₅H₂₂FN₃O₆	−1299.926	−1299.925	−1300.009	6.6677
D ₁	C₁₆H₂₂F₃N₃O₆	−1528.935	−1528.933	−1529.023	5.1524
D ₂	C₁₅H₂₂ClN₃O₆	−1651.218	−1651.217	−1651.301	5.3633
D ₃	C₁₅H₂₂BrN₃O₆	−3755.199	−3755.198	−3755.283	6.1689
D ₄	C₁₅H₂₂IN₃O₆	−8083.324	−8083.323	−8083.410	6.1851