Single crystal XRD, Hirshfeld surface analysis and computational approach for exploration of novel xanthene derivative

•A xanthene derivative is synthesized and single crystal XRD showed that the molecule is non-planar.•H⋯H and H⋯O contacts are important regarding stabilization of the supramolecular assembly.•Dispersion energy played most significant role in the stabilization of supramolecular assembly.•Computational study results are consistent with the corresponding ones of single crystal XRD. In order to study the structure-activity relationship of xanthene compound, hexahydro xanthene derivative was synthesized and characterized by single crystal X-rays diffraction. The molecular geometry was described in terms of dihedral angles between various rings present in structure. The stability of the supramolecular assembly was reinforced by multiple intermolecular interactions, which were inspected comprehensively via Hirshfeld surface analysis. DFT study revealed the excellent electronic properties and reactivity of synthesized compound. FMO is employed to uncover the orbitals energies and charge transfer within compound. The contribution of van der Waals forces is minor, while covalent nature of bonding is evidenced by the quantum theory of atoms in molecules (QTAIM) study. The electron transition from nonbonding orbitals (LP) to antibonding (LP*) are most prominent donor-acceptor interactions with significant stabilization energy. Ab-initio molecular dynamics reveals the kinetic and thermodynamic stability of present compound at room temperature. The excellent nonlinear optical properties and reactivity is revealed by its remarkable hyperpolarizability value. [Display omitted]