Calculate Chemical Properties Molecule Through Python Tool.

Chemical Properties Python

Abstract

Computational chemistry software, developed to calculate the chemical properties of molecules, is known as dry research due to its depend on theoretical calculations rather than lab experimental data collection. This study leverages such software to estimate chemical properties, which is particularly useful for newly synthesized or modified chemical compounds. Upon successful execution, the computational chemistry software generates a log file. The newly developed software in this study is designed to interface with density functional theory (DFT) software output files. It requires only two inputs from the user i.e the Highest Occupied Molecular Orbital (HOMO) and the Lowest Unoccupied Molecular Orbital (LUMO) values. The software processes the input parameters to generate several key chemical properties, including ionization energy, electron affinity, hardness, chemical potential, electronegativity, softness, and electrophilicity index. Each of these parameters provides valuable insights into the chemical behavior of compounds. The software achieves an acceptable result with a 98.8% confidence interval. Utilizing this third party software is intended to add new features and increase the functionality of current platforms. The tool's emphasis on adaptability, readability, and user-friendliness is consistent with the fundamental ideas of simplicity and adaptability. By offering quick response, this tool HMG.A1 not only closes the gap but also presents opportunities for growth into other computational approaches, advancing studies in areas like materials science, drug discovery, and catalysis.