Applying density functional theory different physical aspects of LiTaO3 perovskite including structural, electronic, mechanical and optical properties have been analyzed by Generalized Gradient Approximation with PBE and RPBE approaches. LiTaO3 crystal posses’ indirect bandgap values of 2.24 and 2.27 eV respectively in PBE and RPBE techniques. Through density of states variety of nature and contribution of atomic orbital in LiTaO3 crystal were studied. The analysis of Mulliken population charge revealed important details regarding the bonding features of LiTaO₃ crystal. The verification of mechanical stability was conducted through the application of the Born stability criterion, while Poisson’s ratio and Pugh’s ratio were analysed to evaluate ductile strength and elastic anisotropy. The LiTaO₃ crystal exhibits notable mechanical and thermal stability, as well as ductile characteristics and elastic anisotropy. The optical properties were meticulously assessed with an emphasis on energy and wavelength, and both methods validated that LiTaO₃ crystal exhibits the potentiality for strong contender in optoelectronics and photocatalytic applications.