In silico analyses of solvent effects, toxicity, NBO, homo-lumo and hole-electron transfer of 7-hydroxy-2-nitrofluoranthene

7-Hydroxy-2-nitrofluoranthene (7H2NF) is a fused polynuclear aromatic molecule. A naphthalene molecule is fused with a benzene ring through a five-membered ring. Since it is aromatic, it has conjugated double bonds. In this molecule, an electron-donor and an electron-acceptor are placed in different corners. Hence, electrons can flow from electron-donor to acceptor through π-linkers. DFT/B3LYP/6-311 G method is adopted to perform the calculations. The electronic structure, Frontier energy gap, Mulliken charge analysis, stability, theoretical IR, and UV are investigated with the help of Gaussian 16W software. The NCI study reveals that it has steric and Van der Waals forces. The shaded surface with a projection of LOL indicates that it has electron depleted areas. The hole-electron transfer analysis suggests that it has a CT type excitation at the S6 level. Multiwfn 3.8 is used for these investigations. Toxicity is predicted. Solvent effects are calculated for FMO, MEP, etc. [Display omitted] •HOMO-LUMO studies in solvents reveals that the molecule 7-Hydroxy-2-nitrofluoranthene has less band gap when compared in gaseous state.•NBO analysis predicts that this molecule is highly stable.•Shaded surface map with a projection of LOL study reveals that Steric effect and Van der Waals force are seen.•Charge transfer excitation is seen in S0→ S4.•The reasons for toxicity of the molecule is discussed.