Molecular dynamics (MD) simulations were performed to calibrate the all atom optimized potential for liquid simulations (OPLS-AA) force field using partial quantum charges calculated from four different population analysis methods: Mulliken, Lowdin, NPA, and ChelpG for predicting the thermophysical properties of pure liquids like tri-n-butylphosphate (TBP), tri-isoamylphosphate (TiAP), triethylphosphate (TEP), and dodecane to determine a potential solvent for the nuclear fuel cycle. The structural, dynamic, and thermodynamic properties were calculated in NVT ensembles by introducing the partial charges on each atom calculated from density functional theory (DFT). The calculated structural and dynamic properties were affected by the different partial charges on TBP, TiAP, and TEP. The estimated liquid density employing partial charges obtained from Mulliken population analysis with OPLS force field leads to an excellent agreement with the experimental data (within 0.36-1.41%). The diffusivity and the pair correlation function (PCF) for all of the ligands have been calculated and validated wherever literature data is available. The free energies of hydration and solvation for all of the ligands were evaluated using thermodynamic integration technique and the hydration free energy for TEP is within 8.3% of the experimental value, and for other properties they are not available in the literature for comparison. Furthermore, the partition coefficient of the ligands calculated using MD derived free energy difference between the water dodecane system resembles the trend predicted by DFT/COSMO-RS calculations which is in qualitative agreement with the experimental results. Among the four-charge model, the computed dipole moment of TBP and TEP using the Mulliken charge is found to be in good agreement with the experimental results. Finally, the superiority of TiAP over TBP as an extracting agent for the UO22+ ion has been demonstrated by a higher calculated free energy of extraction, Delta G(ext), over TBP using DFT. Overall the Mulliken charge embedded calibrated OPLS-AA force field is perhaps the most reliable one as it does not incorporate any arbitrary scaling in the force field or Lennard-Jones parameters and thus can be used indubitably to evaluate the liquid state properties of alkyl phosphates and n-alkanes which eventually assist in the invent of future generation extractants.