import classes

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

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12], [0.67726, 0.61470, -0.22404, 0.1315, -0.00074, -0.00374, -0.0138, -0.09996, 0.2523, -0.03562, 0.08032, 0.04392])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12], [0.6954, -0.68448, -0.06143, -0.06402, 0.00056, 0.00166, -0.00155, 0.04881, -0.16421, -0.00331, 0.00946, -0.03693])

HO = classes.Orbitale_moleculaire(-10.005360, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(1.378530, tableau_coeffs_BV, 'BV')

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