Conformationally Aware pKa Prediction of N-Arylbenzenesulfonamides Using Thermodynamic and Bond-Length Approaches
Alarcon-Miranda, Carlos; Kogan, Marcelo J.; Saitz, Claudio; Jaque, Pablo;
Conformationally Aware pKa Prediction of N-Arylbenzenesulfonamides Using Thermodynamic and Bond-Length Approaches
This repository supports the computational determination of aqueous pKa values with ORCA 5.0.3 via the thermodynamic cycle approach. Two molecular series are included: a training set (Tx, 9 compounds) and a validation set (Vx, 29 compounds). Each compound is treated in its protonated and deprotonated forms, each in two relevant conformers (anti and gauche). The repository is distributed as seven ZIP archives: three with ORCA input files (Opt+freq and SPE), two with the starting geometries, and two with the optimized geometries that serve as reference geometries for the single-point energy (SPE) calculations and Bond-Length measurements. For more details, see the README_zip_files.txt file.