Ile-Trp (Isoleucine-Tryptophan) dipeptide is a compound with antihypertensive and high antioxidant effects. This is due to its ability to inhibit angiotensin-converting enzyme (ACE), which plays a role in the regulation of blood pressure. In this research, the geo-metric and electronic parameters of the Ile-Trp molecule, HOMO and LUMO energies, energy gap, dipole moment, and partial charges of atoms were studied by PM3 quan-tum chemical method. The initial coordinates of the molecule were determined by the molecular mechanics method. The obtained results can be used in the investigation of the structure-function relationships and the study of the pharmacological properties of the Ile-Trp dipeptide.