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Asian Journal of Physics Vol 32, Nos 1 & 2 (2023) 101-126

The performance of the X3LYP, M052X and M062X DFT methods in the study of the vibrational spectra of the biomolecule 5-Aminoorotic acid*

M Alcolea Palafox1, Kaushal Rani2,7, W Kiefer3, S P Singh4, M J Alam5, J K Vats6 and V K Rastogi7
1Departamento de Química-Física I, Facultad de Ciencias Químicas,  
Universidad Complutense, Ciudad Universitaria, Madrid-28040, Spain.
2Department of Physics, Meerut College, Meerut-250 005, India
3Institut für Physikalische Chemie, Universität Würzburg, Am Hubland, D-97074 Würzburg, Germany
4Department of Physics, Govt Degree College, Mainpuri-205 001, India
5Department of Physics, Aligarh Muslim University, Aligarh-202 002, India
6Department of Physics, J P University, Chapra- 841 301, India
7Indian Spectroscopy Society, KC- 68/1, Old Kavinagar, Ghaziabad-201 002, India

A DFT study of the biomolecule of 5-aminoorotic acid (HAOA) has been carried out with the M052X and M062X methods using the Gaussian 09 program package for the first time. The performance of these methods was tested in the geometry structure and vibrational wavenumbers of HAOA in the isolated state. A comparison with the previous results with the DFT/B3LYP method was made. New and better IR and Raman spectra were included, and lattice modes were assigned. The total atomic charges and several calculated thermodynamic parameters were also compared and discussed. HOMO and LUMO orbital energy analysis were carried out. MEP has been plotted and several general conclusions on the use of these DFT methods were underlined. © Anita Publications. All rights reserved.
Keywords: Orotic acid, 5-aminoorotic acid, DFT/ B3LYP method, MEP, HOMO and LUMO.

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