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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

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

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