Computational Evaluation of Molecular Structure, Vibrational, Electronic Properties and Molecular Docking Studies of 5-(Hydroxymethyl) Pyrimidine

The examination of the structural, electrical, and vibrational characteristics of 5-(hydroxymethyl) pyrimidine involves the application of the B3LYP with 6-311 ++ G (d, p) basis set within the context of density functional theory. FT-Raman, FT-IR spectra of title molecule, optimal geometric parameters, and wave numbers were established, and PED was used to evaluate the full vibrational assignment of wave numbers. (PED). The electron excitation attributes were studied in the calculated energies of LUMO and HOMO.  The electron density and bond energies between donor–acceptors are calculated using NBO analysis. Additionally examined were the title compound's Mulliken charges, Electrostatic Potential (MEP), Fukui functions, Localized Orbital Locator (LOL), and Electron Localization Function (ELF).  Ultraviolet-Vis spectra were scrutinized using the DFT method with diverse solutions.  Drug likeness analysis was also carried out. Molecular docking was carried out and the Properties of ligand-protein binding were examined.