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('C',7, [3,11,11,11])
atome8 = classes.Atome('H',8, [4])
atome9 = classes.Atome('H',9, [4])
atome10 = classes.Atome('H',10, [2])
atome11 = classes.Atome('N',11, [7,7,7])

tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10, atome11],\
                                                    [-0.54233, -0.43645,\
                                                     0.41721, 0.54726,\
                                                     0, 0,\
                                                     -0.06494, 0,\
                                                     0, 0,\
                                                     -0.19395])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9,\
                                                     atome10, atome11],\
                                                    [0.43719, -0.26756,\
                                                     -0.46366, 0.64738,\
                                                     0, 0,\
                                                     -0.17689, 0,\
                                                     0, 0,\
                                                     0.26814])

HO = classes.Orbitale_moleculaire(-9.786036, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-0.322183, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('2-cyanobutadiène', HO, BV)