import classes

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



tableau_coeffs_HO = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9],\
                                                    [0.64825, 0.66605,\
                                                     0, 0,\
                                                     0, -0.07304,\
                                                     0.01190, 0.08681,\
                                                     0.08681])

tableau_coeffs_BV = classes.Tableau_de_coefficients([atome1, atome2, atome3,\
                                                     atome4, atome5, atome6,\
                                                     atome7, atome8, atome9],\
                                                    [0.03000, 0.01500,\
                                                     0.01526, -0.04154,\
                                                     0.04743, 0.63621,\
                                                     0.43218, 0.42812,
                                                     0.42812])

HO = classes.Orbitale_moleculaire(-11.019529, tableau_coeffs_HO, 'HO')

BV = classes.Orbitale_moleculaire(-0.256604, tableau_coeffs_BV, 'BV')

molecule = classes.Molecule('CH2=CH-CCl3', HO, BV)