Minima for 3-acetoxypropanoate in water by AM1/COSMO
A B C D E δHf μ F % Cont. δHf Cont. μ
g- g- a a -309.35 17.43 0.24 23.81 -73.66 4.15
g- g- g+ a -309.15 17.37 0.17 17.05 -52.70 2.96
a a g+ a -308.97 14.56 0.13 12.62 -39.00 1.84
g+ g- g+ a -308.95 14.41 0.12 12.10 -37.39 1.74
a a g- a -308.81 14.63 0.10 9.57 -29.55 1.40
g+ g- a a -308.71 14.53 0.08 8.03 -24.79 1.17
g- g- g- a -308.70 17.28 0.08 7.91 -24.41 1.37
g- g+ a a -308.62 17.18 0.07 6.97 -21.50 1.20
g- a g- g+ -307.62 11.96 0.01 1.28 -3.92 0.15
a g- a a -306.91 14.26 0.00 0.38 -1.18 0.05
g- g+ g- g+ -306.73 13.95 0.00 0.28 -0.87 0.04
-308.98 16.07

A= N-C-C-O, torsion B= H-C-C-COO-, torsion C= C-C-C(O)-O-, torsion D= H-C-O-(Ac or H), torsion E= C-O-C(O)-CH3