In the above equation, x, y and z denote the direction and the 𝜇 , 𝜇 , 𝜇 are the dipole moment components of the molecule. The frontier molecular orbital (FMO) images, including, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are analyzed to estimate the band gap in the molecules and also to obtain global reactivity indices. Visual molecular dynamics (VMD) is used to analyze and visualize the FMOs. The percentage of CT and local excitation (LE) in a transition between the lowest excited singlet and triplet state are calculated via inter fragment charge transfer method using Multiwfn code. The 2PA calculations were done using B3LYP functional and 6-31G* basis set for the ω*B97XD optimized coordinates using DALTON software. 3 RESULTS AND DISCUSSION