3,3-dimethylmorpholinium 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 -44.6 51.8 -59.0 58.4 -50.1 43.8 -53.71
C 0.00 min 44.6 -51.8 59.0 -58.4 50.1 -43.8 -53.71
TB 1.63 min 20.2 40.1 -63.7 23.3 34.1 -57.1 -52.40
TB 1.63 min -20.3 -40.1 63.7 -23.3 -34.1 57.1 -52.40
TB 2.07 min 14.1 -57.8 41.4 17.4 -57.6 41.0 -52.23
TB 2.07 min -14.1 57.8 -41.4 -17.4 57.5 -41.0 -52.23
TB 3.67 min 48.6 -8.4 -46.1 67.1 -26.3 -27.3 -54.27
TB 3.67 min -48.6 8.4 -46.1 -67.1 26.3 27.3 -54.27
B 4.18 saddle -34.7 -16.6 63.7 -61.5 10.8 35.3 -53.82
half-C 6.47 saddle -17.7 -6.1 -6.1 42.5 -63.8 51.3 -53.57
B 6.67 saddle 45.2 -44.0 -0.6 46.8 -43.7 -0.2 -53.85
half-C 9.95 mm 27.0 -62.8 63.8 -28.3 -4.7 5.3 -53.13