The quantum computational calculations have been carried out for BDPO by DFT with Becke's the three-parameter hybrid function (B3) combined with Lee- Yang- Parr (LYP) [27] correlation level using Gaussian 16W program package [28] with the standard 6-311++G(d,p) basis set. Gaussview 06 [29] is a molecular visualization software that is used to observe the properties of the molecule. The structural parameters like bond length, bond angle, and dihedral angles have been calculated theoretically. The molecular electrostatic potential, Mulliken population analysis, and natural bond orbital analysis of the target molecule have been calculated by DFT with the B3LYP/6-311++G(d,p) method. The chemical hardness, nucleophilicity index, electrophilicity index, net electrophilicity, optical softness, chemical potential, and various quantum chemical parameters have been calculated using the HOMO and LUMO values. DFT is an excellent alternative method for predicting NLO property of the new material [30]. Dipole moment, polarizability, anisotropy of polarizability, first-order hyper polarizability, and vector component of the target molecule also calculated by the density functional theory computations. Multiwfn 3.7 [31] program is used to determine NCI, Surface projection map, Electron excitation studies, etc.

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