Herein, our primary motivation was to elucidate the electronic and physicochemical properties of a novel molecular dyad consisting of ferrocene (Fc; electron donor), urea (u; linker), and amphoteric benzimidazole (BI; electron acceptor) entities. The sensor responses were investigated for various divalent transition metal cations (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) and the selectivity of this cationophore molecule (Fc-u-BI) to copper ion (Cu2+) was demonstrated by using B3LYP/LANL2DZ method. According to the thermochemical calculations, we justified that Fc-u-BIMIDLINE HORIZONTAL ELLIPSISCu2+ reached to the lowest binding energy ( increment E), enthalpy ( increment H), and Gibbs free energy ( increment G) changes. In the light of the calculated global descriptors, Fc-u-BIMIDLINE HORIZONTAL ELLIPSISCu2+ was found to be the softer and thus the most reactive complex. The complex stabilities and their corresponding non-covalent interactions were also investigated by NBO and NCI analyses, respectively.