import classes

atome1 = classes.Atome('C', 1, [2, 2, 3, 14])
atome2 = classes.Atome('C', 2, [1, 1, 4, 5])
atome3 = classes.Atome('C', 3, [1, 6, 6, 7])
atome4 = classes.Atome('H', 4, [2])
atome5 = classes.Atome('H', 5, [2])
atome6 = classes.Atome('C', 6, [3, 3, 8, 9])
atome7 = classes.Atome('H', 7, [3])
atome8 = classes.Atome('O', 8, [6, 10])
atome9 = classes.Atome('H', 9, [6])
atome10 = classes.Atome('C', 10, [8, 11, 12, 13])
atome11 = classes.Atome('H', 11, [10])
atome12 = classes.Atome('H', 12, [10])
atome13 = classes.Atome('H', 13, [10])
atome14 = classes.Atome('H', 14, [1])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13, atome14], [-0.31778, -0.49332, 0.51505, 0, 0, 0.48053, 0, -0.37787, 0, 0.04235, 0, -0.08626, 0.08626, 0])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13, atome14], [-0.41018, 0.54349, -0.40888, 0, 0, 0.57909, 0, -0.17025, 0, -0.036, 0, -0.04223, 0.04223, 0])

HO = classes.Orbitale_moleculaire(-8.672273, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.514295, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('CH2=CH-CH=CH-OCH3', HO, BV)