import classes

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

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13], [0.59495, 0.44957, -0.10629, -0.34979, 0.03122, -0.45932, 0.00817, 0.00074, 0.0084, 0.00346, -0.01445, -0.12048, 0.12255])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13], [0.56590, -0.42974, -0.00727, -0.38644, -0.02967, 0.49665, 0.00613, -0.00205, -0.00582, 0.00159, -0.00438, 0.08398, -0.08833])

HO = classes.Orbitale_moleculaire(-9.250243, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.539874, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('isoprène', HO, BV)