Molecular geometry of grown crystal 4-nitrophenol-urea has been evaluated and compared with XRD data while the crystalline nature of the compound has been confirmed by PXRD study. Vibrational analysis has been performed using NCA and dielectric studies have been carried out at room temperature. NBO analysis has been applied in comparative study of charge delocalization. Molecular orbital contributions have been investigated by TDOS and alpha beta 3DOS. Enhancement of microbial treatments against bacteria and fungi has been assessed and a remarkable efficiency has been recorded. (C) 2015 Elsevier B.V. All rights reserved.