import classes

atome1 = classes.Atome('C', 1, [2, 6, 6, 16])
atome2 = classes.Atome('C', 2, [1, 3, 3, 7])
atome3 = classes.Atome('C', 3, [2, 2, 4, 8])
atome4 = classes.Atome('C', 4, [3, 5, 5, 9])
atome5 = classes.Atome('C', 5, [4, 4, 6, 10])
atome6 = classes.Atome('C', 6, [1, 1, 5, 11])
atome7 = classes.Atome('H', 7, [2])
atome8 = classes.Atome('H', 8, [3])
atome9 = classes.Atome('H', 9, [4])
atome10 = classes.Atome('H', 10, [5])
atome11 = classes.Atome('C', 11, [6, 12, 12, 13])
atome12 = classes.Atome('C', 12, [11, 11, 14, 15])
atome13 = classes.Atome('H', 13, [13])
atome14 = classes.Atome('H', 14, [12])
atome15 = classes.Atome('H', 15, [12])
atome16 = classes.Atome('H', 16, [1])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13, atome14, atome15, atome16], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.32541, 0.47234, 0, 0, 0, 0])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13, atome14, atome15, atome16], [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0.29818, -0.44909, 0, 0, 0, 0])

HO = classes.Orbitale_moleculaire(-8.997994, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.019048, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('C6H5-CH=CH2', HO, BV)