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

Лаборатория изучения механизмов органических реакций

Conformational analysis of cycloalkanes C7-C12

Methods: MM (Marvin & Vconf) — RM1 (MOPAC2009) — DFT (PRIRODA).
Energy by DFT/PBE/L22 (cc-pCVTZ) for DFT/PBE/L1 (cc-pVDZ) geometry (PRIRODA program).

Click to energy level to view 3D structure (run Jmol java-applet). Click to level inscription to download or open xyz coordinates file.
c-C7H14
3.38 3.38 3.37 3.37 0.00 0.00 		c-C8H16
3.22 3.22 1.52 1.52 0.54 0.54 0.00 0.00
c-C9H18
10.45 10.45 3.32 3.32 1.53 1.53 0.43 0.43 0.00 0.00 		c-C10H20
6.61 6.61 6.30 6.30 4.76 4.76 3.90 3.90 3.88 3.88 3.76 3.76 3.70 3.70 2.83 2.83 2.58 2.58 2.16 2.16 0.98 0.98 0.78 0.78 0.00 0.00
c-C11H22
10.55 10.55 8.68 8.68 5.70 5.70 4.13 4.13 3.35 3.35 2.95 2.95 2.74 2.74 2.62 2.62 1.68 1.68 1.65 1.65 1.04 1.04 0.14 0.14 0.00 0.00 		c-C12H24
19.52 19.52 17.57 17.57 10.86 10.86 10.70 10.70 9.88 9.88 9.80 9.80 8.88 8.88 8.30 8.30 7.99 7.99 7.94 7.94 7.85 7.85 7.20 7.20 7.12 7.12 7.06 7.06 6.34 6.34 6.32 6.32 6.09 6.09 5.92 5.92 5.92 5.92 5.36 5.36 5.16 5.16 5.09 5.09 4.74 4.74 3.84 3.84 3.47 3.47 3.36 3.36 2.36 2.36 0.00 0.00


Cycloalkanes C4, C5, C6.

Conformational analysis of cyclododecane C12H24

Methods: MM (Marvin & Vconf & Tinker) — DFT (PRIRODA).
Energy by DFT/PBE/L22 (cc-pCVTZ) for 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 2.36 2.36 3.36 3.36 3.47 3.47 3.84 3.84 4.74 4.74 4.98 4.98 5.09 5.09 5.16 5.16 5.34 5.34 5.36 5.36 5.92 5.92 5.92 5.92 6.09 6.09 6.32 6.32 6.34 6.34 6.72 6.72 6.75 6.75 6.96 6.96 6.99 6.99 7.05 7.05 7.12 7.12 7.16 7.16 7.20 7.20 7.20 7.20 7.61 7.61 7.85 7.85 7.94 7.94 7.99 7.99 8.03 8.03 8.08 8.08 8.30 8.30 8.31 8.31 8.38 8.38 8.85 8.85 8.88 8.88 8.95 8.95 9.26 9.26 9.69 9.69 9.74 9.74 9.80 9.80 9.88 9.88 10.21 10.21 10.68 10.68 10.70 10.70 10.86 10.86 10.89 10.89 10.92 10.92 10.96 10.96 11.16 11.16 11.27 11.27 11.35 11.35 11.48 11.48 11.59 11.59 11.97 11.97 11.99 11.99 12.00 12.00 12.08 12.08 12.71 12.71 12.80 12.80 13.13 13.13 13.26 13.26 13.45 13.45 14.23 14.23 14.44 14.44 15.11 15.11 15.74 15.74 15.76 15.76 16.12 16.12 17.57 17.57 19.52 19.52