The compound 11, also with a high Γ coefficient value for its HOMO at C4 carbon and for HOMO-1 at C2 (Figure ), was experimentally protonated at C2 and, in less extension, at C4. For the protonation of 2,4,5-trimethylphenol (09), the experimentally preferred site in the presence of HSO3F was the C4 carbon (85% protonation), accompanied by about 15% protonation in the C6 carbon. Our MOLPROJ software returned that the three largest location coefficients were found at carbon C4, C3 and carbon C6 (0.487159, 0.492505 and 0.539112, respectively). It can be seen that, when the protonation occurs at C4 (para), the reaction orbital is the HOMO. When it occurs at C6 (ortho), the orbital that is describing the reaction is the HOMO-1. Therefore, both orbitals are the FERMOs of the reaction (Figure ).