hello. I am currently trying to obtain simulated thermodynamic properties of PFAS compounds and its possible cleaved products in different bonds.
Recently, I have drawn one of the products of a PFAS compound (N-EtFOSA; Sulfuramid). I am interested in the corresponding S-N BDE. I have drawn the products after in which the S-N would be cleaved and would like to consider the product to have an unpaired electron (i.e., radical). I initially drew the cleaved product for one of the moieties that corresponds to having the sulfur (as shown in the first picture.
I will like to run the radical molecule through ORCA with considering multiplicity of 2 by running the double bond added moiety.