Electrolyte-free electrochemical synthesis of NDSRIs with DFT-based reactivity screening

This repository contains the density functional theory (DFT) calculations supporting the manuscript "Electrolyte-free electrochemical synthesis of NDSRIs with DFT-based reactivity screening." All calculations were performed with ORCA 6.1.1 at the ωB97X-D3/def2-TZVP level of theory, using the SMD implicit solvation model (acetonitrile). The dataset covers eight parent active pharmaceutical ingredients (APIs)—atenolol, betahistine, enalapril, naphazoline, nebivolol, quetiapine, tamsulosin, and varenicline—and their corresponding N-nitroso products. For each species, the repository provides the ORCA input (.inp) and output (.out) files and the optimized Cartesian geometry (.xyz). Output files contain the optimized structures, vibrational frequencies, total electronic and Gibbs free energies, and the electronic descriptors (E_HOMO, E_LUMO, HOMO–LUMO gap, chemical hardness, softness, dipole moment, electronegativity, electrophilicity index, and Hirshfeld nitrogen charge) used in the structure–reactivity analysis. File naming: parent APIs are named "<compound>.out"; N-nitroso products are named "NO_<compound>.out".