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The molecular geometries of the common malaria drug Proguanil in gas phase, water and Ethanol have been studied using ab- initio Quantum Chemical calculations at the Restricted Hartree-Fock (RHF) level of theory by employing 6-31+G basis set. Density functional calculation at the Becke3LYP (B3LYP) have been carried out by employing 6-31+G basis set for inclusion of electron correlation. The molecular structure, dipole moment, charge transfer, polarizability and energy were calculated. The shortest bonds were found to be H10-N20, H11-N17, H12-N16, N18-H22 with bond lengths less than 1 A . The dipole moments, thermal energies and polarizabilities were found to be higher in water compared to gas phase and ethanol at both levels of theory. Keywords : Proguanil, Molecular Dynamics, ab initio, DFT Calculations.

RHF and DFT study of the molecular properties of the malaria drug proguanil in different environments