In structural conformation, lowering of bond angles is due to the charge transfer from pirimidine ring through carbonyl group to the dimethylamino group. Downshift of 24 cm(-1) in FT-IR due to the change from the ground state to the intramoleclar charge transfer (ICT) state and Py-N (pyrimidine-nitrogen) wavenumber shift is predicted theoretically. In natural bonds orbital analysis the magnitudes of charges transferred from lone pairs of LP(1)(N7) into the antibonds pi*/(N-1-C-6) has stabilization energy 61.64 kJmol(-1) due to resonance effect concomitant to red shift of their stretching frequencies. Best binding score of Pirimicarb was obtained with protein 5LM8 (-6.95 kcal/mol). (C) 2018 Elsevier B.V. All rights reserved.