Conformational analysis of imine, spiro-intermediate and benzoxazole product
(concerning Yarovaya's task)

Generator of conformers: ChemAxon Marvin (conformers plugin)

Geometry optimization by DFT/PBE/Λ1 (PRIRODA program [Chem. Phys. Lett. 1997, 281, 151; Russ. Chem. Bull. 2005, 54, 820])
with thermochemical ΔG (298.15 K) and Grimme's D3(BJ) dispersion corrections [J.Chem. Phys. 2010, 132, 154104; J. Comp. Chem. 2011, 32, 1456] for the energy of optimized geometry

Basis Λ1 [Chem. Phys. Lett. 2005, 416, 116; Theor Chem Acc (2019) 138: 40]: H (6s,2p)→[2s,1p]; C,N,O (10s,7p,3d)→[3s,2p,1d]

On figure(s) below click on the level title to download xyz file ==>
Click on energy level to view 3D structure in browser (run JSmol) ==>

-7.02 -7.02 -6.78 -6.78 -6.76 -6.76 -6.47 -6.47 -5.58 -5.58 -5.22 -5.22 -5.15 -5.15 -5.15 -5.15 -5.12 -5.12 -4.69 -4.69 -4.44 -4.44 -4.43 -4.43 0.00 0.00 5.10 5.10 5.83 5.83 5.89 5.89 6.07 6.07 6.51 6.51 6.69 6.69 6.70 6.70 6.92 6.92 9.06 9.06 9.08 9.08

Jun 28 2019