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The essential oil of Myrtus Communis (MyC) from the region of Chefchaouen (northeastern Morocco) analyzed by gas chromatography coupled with mass spectrometry (GC/MS) is mainly composed of I, 8-cineole (35.6%), myrtenyl acetate (32.7%), and ⍺-pinene (8.9%). The inhibitory effect of this oil studied on the corrosion of Copper in a solution of H2SO4 0.5 M, shows a mixed type behavior. We were able to show that the essential oil of Myrtus Communis inhibits the corrosion of Copper in the tested solution with a significant efficiency which increases with the oil concentration to reach a maximum of 93.5% at a concentration of 2 g/l. The submerged surface of copper has been identified by Scanning Electron Microscopy coupled with Energy dispersive X-ray analysis (SEM/EDS), Atomic Force Microscopy (AFM) spectroscopy and Contact angle measurements (θ). The experimental studies Electrochemical Impedance Spectroscopy (EIS) and Potentiodynamic Polarization (PDP) were completed by the theoretical studies (Density Functional Theory (DFT) calculations and monte carlo (MC) simulations). Experimental data showed that the inhibitor Myc is effective against the corrosion acid of copper.