Using the state of the art theoretical methods, we have provided a comprehensive mechanistic understanding of the CO hydrogenation into HCOOH, HCO, and CHOH by 2,6-bis(diisopropylphosphinomethyl)pyridine (PNP)-ligated Fe pincer complex, featuring one CO and two H as co-ligands. For the computational investigation, a verified structural model containing methyl groups in place of the experimental isopropyl groups was used. Three catalytic conversions involving hydrogenation of CO into formic acid (HCOOH), HCOOH into formaldehyde and methanol were studied in different solvent medium. Our modelled complex appears to be a viable base-free catalyst for the conversion of CO into HCOOH and HCOOH into HCO, based on the free energy profiles, which show apparent activation energy barriers of 16.28 kcal/mol and 23.63 kcal/mol for the CO to HCOOH and HCOOH to HCO conversion, respectively. However, the computed results show that, due to the huge energy span of HCO to CHOH conversion, complete hydrogenation of CO into methanol could not occur under moderate conditions. Morpholine co-catalyst, which can lower the hydrogenation barrier by taking part in a simultaneous H-atom donation-acceptance process, could have assisted in completing this step.