STEP | CSS | FILE | d(C-O) [pm] |
d(C-Cl) [pm] |
Cl-C-X-O [degree] |
E(total) [a.u.] |
E(rel.) vs reagents [kcal/mol] |
E(rel.) vs products [kcal/mol] |
MeCl | M | path1_mecl.log | - | 177.4 | - | -499.496919 | - | - |
OH-anion | M | path1_ho.log | - | - | - | -75.658813 | - | - |
S1-HS1 | P | path1_50.log | 500 | - | - | -575.164210 | -5.32 | 44.78 |
S1-HS1 | P | path1_40.log | 400.0 | - | - | -575.168705 | -8.14 | 41.96 |
S1-HS1 | P | path1_35.log | 350.0 | - | - | -575.172657 | -10.62 | 39.48 |
S1-HS1 | P | path1_32.log | 320.0 | - | - | -575.175723 | -12.54 | 37.55 |
S1-HS1 | P | path1_28.log | 280.0 | - | - | -575.179432 | -14.87 | 35.22 |
S1-HS1 | M | path1_min.log | 265.5 | - | - | -575.179892 | -15.16 | 34.94 |
S1-HS1 | P | path1_25.log | 250.0 | - | - | -575.179142 | -14.69 | 35.41 |
S1-HS1 | TS | path1_ts.log | 214.9 | 209.6 | - | -575.169958 | -8.93 | 41.17 |
S1-HS2 | P | path2_22.log | - | 220.0 | - | -575.183951 | -17.71 | 32.29 |
S1-HS2 | P | path2_23.log | - | 230.0 | - | -575.198341 | -26.74 | 23.36 |
S1-HS2 | P | path2_24.log | - | 240.0 | - | -575.210805 | -34.56 | 15.54 |
S1-HS2 | P | path2_25.log | - | 250.0 | - | -575.220849 | -40.86 | 9.23 |
S1-HS2 | P | path2_27.log | - | 270.0 | - | -575.234335 | -49.32 | 0.77 |
S1-HS2 | P | path2_30.log | - | 300.0 | - | -575.243220 | -54.90 | -4.80 |
S1-HS2 | P | path3_150.log | - | 351.3 | 150.0 | -575.246098 | -56.71 | -6.61 |
S1-HS2 | P | path3_130.log | - | 355.3 | 130.0 | -575.247143 | -57.36 | -7.26 |
S1-HS2 | P | path3_110.log | - | 349.0 | 110.0 | -575.249292 | -58.71 | -8.61 |
S1-HS2 | P | path3_90.log | - | 326.8 | 90.0 | -575.254576 | -62.03 | -11.93 |
S1-HS2 | P | path3_70.log | - | 330.4 | 70.0 | -575.260950 | -66.03 | -15.93 |
S1-HS2 | M | path2_min.log | 140.5 | 347.8 | - | -575.262148 | -66.78 | -16.68 |
S1-HS2 | P | path2_35_res.log | - | 350.0 | - | -575.262144 | - | - |
S1-HS2 | P | path2_40_res.log | - | 400.0 | - | -575.259553 | -65.15 | -15.05 |
S1-HS2 | P | path2_50_res.log | - | 500.0 | - | -575.248602 | -58.28 | -8.18 |
S1-HS2 | P | path2_60.log | - | 600.0 | - | -575.242528 | -54.47 | -4.38 |
MeOH | M | path1_meoh.log | 142.0 | - | - | -115.482796 | - | - |
Cl-anion | M | path1_cl.log | - | - | - | -459.752769 | - | - |
1 reaction step
Halfstep1 - path1: Drive the C-O bond starting at 5.0 Angstrom to less
than 2.0 in TS.
Halfstep2 - path2: Drive the C-Cl bond starting at TS and out to 5.0
Angstrom.
Halfstep2 - path3: Drive the Cl-C-X-O dihedral angle.
MP2(full)/6-311+G**.
Full optimizations without any symmetry constraints.
NOTE: For some of the structures on path2 the structures in the pdb
files used for the VRML world have been inverted and H4 and H5 have been
exchanged.
Conventions assume that the screen coincides with the XZ plane where the
Z-direction is horizontal and from left to right and the X-direction is
vertical and from bottom to top.
Convention #1: Keep the carbon atom at the origin.
Convention #2a: In halfstep 1, keep the C-Cl bond aligned with the
Z-direction with Z(Cl) > 0.
Convention #2: In halfstep 2, keep the O-C bond aligned with the
z-direction with Z(O) < 0.
Convention #3: Keep the H3 atom in the XZ plane with X > 0.