(S)-methylmorpholinium in GB/SA water
Conformation δE Stat. point 4,5,6,1 5,6,1,2 6,1,2,3 1,2,3,4 2,3,4,5 3,4,5,6 Solvation
C 0.00 min 55.9 -60.4 60.5 -55.8 50.2 -50.3 -55.27
TB 4.87 min 31.8 -67.6 37.4 25.6 -58.3 28.7 -53.97
C 4.88 min -46.0 52.3 -58.9 58.2 -50.1 44.4 -54.98
TB 5.36 min -16.8 -44.6 67.6 -25.7 -33.1 55.4 -53.66
TB 5.76 min 31.4 30.9 -65.1 33.9 26.2 -59.6 -54.12
B 5.86 saddle 2.9 -56.6 56.6 -2.7 -47.9 47.8 -53.52
TB 6.63 min 63.2 -29.5 -29.6 63.1 -28.7 -29.1 -56.08
B 7.33 saddle 49.7 1.9 -54.3 58.8 -7.6 -43.5 -55.54
TB 7.54 min -16.4 58.8 -40.3 -18.7 57.8 -39.4 -53.50
TB 8.87 min -48.7 7.4 47.4 -67.5 26.2 27.9 -55.59
half-C 10.84 saddle 31.4 6.3 -10.7 -22.6 57.4 -62.0 -54.76
half-C 11.15 mm 0.1 -41.8 73.1 -63.6 22.8 8.0 -55.02
half-C 12.57 mm 58.5 -54.4 1.5 51.4 -45.4 -6.5 -55.59
half-C 14.93 mm 30.1 7.3 -10.4 -23.9 58.1 -61.3 -54.75
half-C 18.28 mm 66.7 -37.6 0.3 13.1 13.7 -51.8 -55.73