import classes

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


tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9],\
                                                    [0.63877, 0.59501,\
                                                     -0.17997, -0.1973,\
                                                     0.01787, -0.01035,\
                                                     -0.02575, 0.40690,\
                                                     0.17184])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9],\
                                                    [0.49817, -0.38679,\
                                                     -0.47010, 0.00018,\
                                                     0.02146, -0.00227,\
                                                     0.01361, -0.54644,\
                                                     -0.04115])

HO = classes.Orbitale_moleculaire(-10.349040, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(0.344224, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('BrCH2-CH=CH2', HO, BV)