Electronic structure analysis provides detailed evidence for the observed adsorption energy trends. Charge distribution/transfer results at the interface between the adsorbed Fc molecule and the metal surface indicate that the Fc molecule generally acts as an electron donor across all configurations. However, in the vertical adsorption configurations of E-Fc and S-Fc, the charge transfer exhibits distinct regional characteristics. Specifically, beneath the Cp ring of Fc, the direction of charge transfer is reversed relative to the overall trend, with electrons transferring from the top-layer Au atoms to the Cp ring of Fc. This region-specific charge transfer establishes an electron circuit that enhances the adsorption strength of Fc on the Au surface. In contrast, no such electron circuit is observed in the parallel adsorption configuration, where the charge transfer direction is uniformly from Fc to the Au surface. This difference may account for the greater stability observed in the vertical Fc adsorption configurations. Meanwhile, both Fc conformers exhibit similar electron transfer circuits in the vertical adsorption configuration with no significant differences, resulting in nearly identical adsorption energies. We believe that these results may provide a solid guideline for future investigations on ferrocene, and eventually, related metallocenes on surfaces.