Persistent prevalence of non-covalent interaction in pyrimidine containing sulfonamide derivative: A quantum computational analysis

•Structural investigation of sulfonamide derivative using crystal X-ray diffraction technique.•C-Br…π interaction is studied.•HOMO-LUMO, MEP, and NBO analysis helped to understand the physical properties of the molecule.•The nature of non-covalent bonding characteristics were revealed by the QTAIM and NCI analysis. A novel pyrimidine containing sulfonamide derivative has been synthesized and characterized by spectroscopic techniques like FT-IR, NMR and Mass. Single crystal X-ray diffraction study revealed that the title molecule is crystallized in the triclinic crystal system with the P-1 space group. Structural investigation inferred that the crystal packing is mainly stabilized by NH…O and CH…O intermolecular interactions, also by weak CH…π and C-X…π [X=Br, Cl] interactions. Further, Hirshfeld surface analysis was employed to explore the noncovalent interactions which are responsible for the crystal packing quantitatively. In addition, quantum chemical calculations have been performed to validate the non-covalent interactions present in the title molecule. The molecular geometry of the compound is optimized at the DFT/WB97XD/6-311G(d,p) level of theory. The NBO analysis was carried out to know the intramolecular charge transfer in the molecule. Finally, the thermodynamic properties of the title compound have been calculated at different temperatures.