import classes

atome1 = classes.Atome('C', 1, [2, 2, 3, 6])
atome2 = classes.Atome('C', 2, [1, 1, 4, 5])
atome3 = classes.Atome('Cl', 3, [1])
atome4 = classes.Atome('H', 1, [2])
atome5 = classes.Atome('Cl', 5, [2])
atome6 = classes.Atome('H', 6, [1])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6], [0.54120, 0.54120, -0.45508, 0, -0.45508, 0])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6], [0.69133, -0.69133, -0.14854, 0, 0.14854, 0])

HO = classes.Orbitale_moleculaire(-10.014884, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.339598, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('(E)-CHCl=CHCl', HO, BV)
