Due to the growing need of the scientific community to target drugs for Cancer whose use of drugs has many side effects for the patients, there are many studies that play an important role in better understanding and optimizing the laboratory processes for evaluating the drug delivery capability of drug carriers, using computational methods. Carbon nanotubes Improves drug performance and reduces side effects. In the project, the interaction of idarubicin, an anticancer drug, on carbon nanotubes was investigated using density functional calculations at B3LYP level and basis set (6-311G). The results show that the solvent dielectric constant is effective on the thermodynamic functions obtained from quantum calculations and energy from molecular dynamic calculations. Therefore, based on these results, the best environment for reaction in both methods is the water environment. Because the Gibbs free energy changes in the water environment are minimum value. And the entropy changes in this environment are highest value.