import classes

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

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13, atome14], [0, 0, 0, 0, 0, 0, -0.36813, -0.26725, 0.49184, -0.00029, -0.00043, -0.00139, -0.0011, 0.00067])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3, atome4, atome5, atome6, atome7, atome8, atome9, atome10, atome11, atome12, atome13, atome14], [0, 0, 0, 0, 0, 0, 0.23457, -0.34999, 0.21503, -0.00056, -0.0006, -0.00067, -0.00042, 0.00011])

HO = classes.Orbitale_moleculaire(-9.384668, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-0.512663, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('C6H5-CN-O', HO, BV)