The ligand 2(2-Nitro benzhydrazonyl)benzimidazole (NBHB) was prepared. The solid metal complexes of compound NBHB with Co(II),Ni(II),Cu(II) and Zn(II) were isolated and characterized by employing spectral analytical techniques viz; elemental analysis, conductance, TGA, Magnetic susceptibility measurements, IR, UV-Visible, ESR. Computational studies were also carried out to know energies and orientation of HOMO and LUMO Frontier orbital of NBHB in order to understand the binding modes of metal complexes. The ligand (NBHB) acts as neutral bidentate N, N-donor coordinating through ring azomethine nitrogen and side chain azomethine nitrogen. Antimicrobial screening of the ligand and its metal complexes were determined against gram positive S. aurous, E. coli and Proteus.