Новосибирский институт органической химии им. Н.Н. Ворожцова СО РАН

Лаборатория изучения механизмов органических реакций

Conformational analysis of 15-crown-5

Methods: MM (Marvin+Vconf+Tinker) — RM1 (MOPAC2009) — DFT (PRIRODA).
Energy (without ZPE) by DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).

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) ==>

0.00 0.00 1.02 1.02 1.34 1.34 1.62 1.62 1.95 1.95 2.51 2.51 2.65 2.65 2.70 2.70 3.04 3.04 3.16 3.16 3.21 3.21 3.21 3.21 3.23 3.23 3.30 3.30 3.40 3.40 3.54 3.54 3.58 3.58 3.61 3.61 3.61 3.61 3.61 3.61 3.63 3.63 3.77 3.77 3.80 3.80 3.89 3.89 3.93 3.93 3.94 3.94 4.02 4.02 4.08 4.08 4.09 4.09 4.14 4.14 4.20 4.20 4.21 4.21 4.32 4.32 4.33 4.33 4.47 4.47 4.48 4.48 4.51 4.51 4.53 4.53 4.60 4.60 4.74 4.74 4.74 4.74 4.77 4.77 4.79 4.79 4.79 4.79 4.79 4.79 4.80 4.80 4.88 4.88 4.89 4.89 5.07 5.07 5.09 5.09 5.18 5.18 5.66 5.66 5.73 5.73 5.88 5.88 5.99 5.99 6.11 6.11 6.11 6.11 6.26 6.26 6.29 6.29 6.30 6.30 6.34 6.34 6.39 6.39 6.47 6.47 6.56 6.56 6.60 6.60 6.67 6.67 6.81 6.81 6.86 6.86 6.93 6.93 6.98 6.98 6.99 6.99 7.01 7.01 7.02 7.02 7.04 7.04 7.05 7.05 7.18 7.18 7.23 7.23 7.36 7.36 7.46 7.46 7.55 7.55 7.56 7.56 7.56 7.56 7.58 7.58 7.62 7.62 7.69 7.69 7.70 7.70 7.75 7.75 7.84 7.84 7.86 7.86 7.91 7.91 7.93 7.93 7.94 7.94 7.96 7.96 7.99 7.99 8.02 8.02 8.13 8.13 8.15 8.15 8.21 8.21 8.23 8.23 8.36 8.36 8.60 8.60 8.61 8.61 8.64 8.64 8.69 8.69 8.74 8.74 9.08 9.08 9.19 9.19 9.31 9.31 9.35 9.35 9.58 9.58 9.90 9.90 9.96 9.96 10.03 10.03 10.42 10.42 10.81 10.81 10.96 10.96 11.13 11.13 11.50 11.50 11.63 11.63 12.90 12.90