Theoretical Computations of Some Thermodynamic, Spectroscopic and Electronic Properties of Orinadazole


  • Anhar Abd Al-Salam Oda, Adil Nameh Ayyash


- In this manuscript, a novel molecular design of a bioactive compound, so-called ornidazole, is demonstrated the well-known density functional theory (DFT) in conjunction with Gaussian 09W software geometry. Accordingly, the geometrical structure, frontier molecular orbital, natural atomic and natural bond orbitals, atomic charge distribution, and thermodynamic properties are presented. In particular, the minimum energy of the title compound for both monomer and dimer structures were found to be -1123.01221 and -2246.0244 a.u., respectively. Moreover, the acquired orbital gap in the HOMO-LUMU analysis exhibited a value of 4.4657 eV which in turn evidences an ultimate charges transfer interaction. In the Mulliken atomic charge analysis, it was noticed that the utilized bioactive compound exhibited a wide charges delocalization for the carbon atoms. In the meanwhile, the thermodynamic parameters such as entropy, enthalpy alterations, and heat capacity demonstrated a linear relationship with the temperature increment.