import classes

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

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12], [0.64902, 0.67989, -0.05942, -0.3202, -0.06588, 0, 0, 0, 0.05301, 0, 0.04069, -0.04069])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12], [0.65815, -0.48276, -0.4287, 0.34694, 0.16441, 0, 0, 0, 0.00773, 0, -0.03556, 0.03556])

HO = classes.Orbitale_moleculaire(-11.072863, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-0.014422, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('CH2=CH-CO-O-CH3', HO, BV)