Supporting Information from: Theoretical insights into the electronic structure and NBO features driving nonlinear optical enhancement in the donor–π–acceptor system of OPPh₃py

Supplementary Information Files Included (IMPORTANT: Please check the latest version of the repository) single point nbo opph3py.log This file contains the complete raw output generated during the NBO analysis at TD-DFT B3LYP-D3(BJ) level employing the 6–311++G(2df,p) basis set. Final electronic energy Molecular orbital information Natural Bond Orbital (NBO) analysis Donor–acceptor interactions Charge distribution and orbital occupancies nlo wB97XD.log Output file (.log) containing raw data for nonlinear optical (NLO) parameters, including: Dipole moment (µD, D) Average linear isotropic polarizability (αiso ×10⁻²⁴ esu) Anisotropy of polarizability (αaniso ×10⁻²⁴ esu) First-order hyperpolarizability (βλ) Static (β(0; 0, 0), ×10⁻³⁰ esu) Dynamic (βλ (−2ω; ω, 0), ×10⁻³⁰ esu) Second harmonic generation (βλSHG (−2ω; ω, ω), ×10⁻³⁰ esu) Second dipole hyperpolarizability (γλ) Static (γ(0; 0, 0, 0), ×10⁻³⁶ esu) Dynamic (γλ (−ω; ω, 0, 0), ×10⁻³⁶ esu) Third harmonic generation (γλ THG (−2ω; ω, ω, 0), ×10⁻³⁶ esu) 3. RAW Data NLO Properties at different level of theory Output file (CSV) containing raw data for nonlinear optical (NLO) parameters, including: dipoleAlpha_RAW.csv: Linear isotropic polarizability (αiso) and anisotropy of polarizability (αaniso) beta_RAW.csv: First-order hyperpolarizability (βλ) betaSHG_RAW.csv: Second harmonic generation (βλSHG) gamma_RAW.csv: Second dipole hyperpolarizability (γλ) gammaTHG_RAW.csv: Third harmonic generation (γλ THG) Contact For questions regarding the calculations, please contact the corresponding author: Ubeiden C. Samboni (ubeiden-samboni@unc.edu.ar), Alberto Sánchez López (asanchezl@uniquindio.edu.co)