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This study reports first principles investigations on effects of polar solvents acetonitrile, acetone, water, ethanol, and methanol on the structural, electronic, and optical properties of organic dyes named D1, D1A, D1B, and D1C. The solute‐solvent interaction studied via conductor like screening model revealed changes in structural parameters whereas dipole moment of all the dyes increased after immersing in the solvents. The relaxation of dyes structures in the solvents caused stabilization or destabilization of molecular orbitals which is responsible for spectral shifts in UV–visible absorption spectra. The absorbance and light harvesting efficiency of majority of dyes increased upon solvation which shows their suitability to use as sensitizer. The findings suggested that water is not a suitable solvent for the simulated dyes. The efficiency of solvated dyes D1, D1B, and D1C increased but that of D1B is decreased.