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, 5, 5])
atome4 = classes.Atome('O', 4, [3, 9])
atome5 = classes.Atome('O', 5, [3, 3])
atome6 = classes.Atome('H', 6, [2])
atome7 = classes.Atome('H', 7, [1])
atome8 = classes.Atome('H', 8, [1])
atome9 = classes.Atome('H', 9, [4])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9], [0.64141, 0.67574, -0.05564, 0.00622, -0.35942, 0, 0, 0, 0])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9], [0.65801, -0.47641, -0.43603, 0.16870, 0.34852, 0, 0, 0, 0])

HO = classes.Orbitale_moleculaire(-11.171640, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-0.122179, tableau_coeffs_BV, 'BV')

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