import classes

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


tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10, atome11, atome12,\
                                                     atome13, atome14],\
                                                    [-0.41671, -0.29995,\
                                                     0.41653, 0.66344,\
                                                     0, 0,\
                                                     -0.33331, 0,\
                                                     0, 0,\
                                                     0.02745, 0,\
                                                     0.07380, -0.07380])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10, atome11, atome12,\
                                                     atome13, atome14],\
                                                    [0.58280, -0.43329,\
                                                     -0.42935, 0.51643,\
                                                     0, 0,\
                                                     0.13897, 0,\
                                                     0, 0,\
                                                     0.00984, 0,\
                                                     -0.03281, 0.03281])

HO = classes.Orbitale_moleculaire(-9.059219, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.482458, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('2-méthoxybuta-1,3-diène', HO, BV)
