Supplement Number 1

See the supplementary material for wavefunction distributions and level energies of the 6 molecular orbitals of the compound 1, confirmation of the independence from the computational functionals, validation of the robustness of the model parameters, determination of the influenced moiety by the Cl atom substitution, a predicted orbital-inverted compound, wavefunction distributions and level spectrum induced by the torsion effects, and optimized geometries of compounds.