Methionine

From CompChemWiki

Table of contents

b3lyp/6-31g*

Cartesian Coordinates

N        1.847 -1.240  0.403
C        0.426 -0.938  0.266
C       -0.431 -2.196  0.124
O       -0.005 -3.306 -0.110
C        0.188 -0.007 -0.944
C        0.885  1.350 -0.793
S        0.234  2.430  0.543
C       -1.382  2.914 -0.163
O       -1.754 -1.937  0.268
H        2.025 -1.634  1.325
H        0.091 -0.404  1.162
H        2.083 -1.983 -0.255
H       -0.889  0.123 -1.097
H        0.580 -0.498 -1.847
H        0.846  1.905 -1.737
H        1.936  1.187 -0.538
H       -1.255  3.414 -1.129
H       -1.834  3.619  0.540
H       -2.054  2.058 -0.277
H       -2.214 -2.789  0.139

Internal Coordinates

Bond           1       2                        1.459
Bond           1       10                       1.019
Bond           1       12                       1.020
Bond           2       3                        1.528
Bond           2       5                        1.545
Bond           2       11                       1.096
Bond           3       4                        1.212
Bond           3       9                        1.356
Bond           5       6                        1.533
Bond           5       13                       1.095
Bond           5       14                       1.100
Bond           6       7                        1.837
Bond           6       15                       1.096
Bond           6       16                       1.093
Bond           7       8                        1.828
Bond           8       17                       1.095
Bond           8       18                       1.093
Bond           8       19                       1.094
Bond           9       20                       0.976
Angle          1       2       3               112.63
Angle          1       2       5               110.42
Angle          1       2       11              108.79
Angle          2       1       10              109.54
Angle          2       1       12              108.35
Angle          2       3       4               125.08
Angle          2       3       9               112.38
Angle          2       5       6               112.73
Angle          2       5       13              109.45
Angle          2       5       14              108.57
Angle          3       2       5               109.67
Angle          3       2       11              107.79
Angle          3       9       20              106.23
Angle          4       3       9               122.53
Angle          5       2       11              107.37
Angle          5       6       7               115.49
Angle          5       6       15              110.36
Angle          5       6       16              109.16
Angle          6       5       13              110.87
Angle          6       5       14              108.23
Angle          6       7       8               100.83
Angle          7       6       15              108.44
Angle          7       6       16              104.97
Angle          7       8       17              111.05
Angle          7       8       18              106.74
Angle          7       8       19              112.08
Angle          10      1       12              105.19
Angle          13      5       14              106.78
Angle          15      6       16              108.08
Angle          17      8       18              108.68
Angle          17      8       19              109.69
Angle          18      8       19              108.47
Dihedral       1       2       3       4       -13.52
Dihedral       1       2       3       9       167.51
Dihedral       1       2       5       6       -62.12
Dihedral       1       2       5       13      173.99
Dihedral       1       2       5       14       57.78
Dihedral       2       3       9       20      178.54
Dihedral       2       5       6       7       -66.91
Dihedral       2       5       6       15      169.67
Dihedral       2       5       6       16       51.03
Dihedral       3       2       1       10      -72.21
Dihedral       3       2       1       12       42.05
Dihedral       3       2       5       6       173.19
Dihedral       3       2       5       13       49.30
Dihedral       3       2       5       14      -66.90
Dihedral       4       3       2       5       109.87
Dihedral       4       3       2       11      -133.53
Dihedral       4       3       9       20       -0.47
Dihedral       5       2       1       10      164.82
Dihedral       5       2       1       12      -80.93
Dihedral       5       2       3       9       -69.10
Dihedral       5       6       7       8       -71.14
Dihedral       6       5       2       11       56.34
Dihedral       6       7       8       17      -58.31
Dihedral       6       7       8       18      -176.62
Dihedral       6       7       8       19       64.76
Dihedral       7       6       5       13       56.19
Dihedral       7       6       5       14      172.99
Dihedral       8       7       6       15       53.27
Dihedral       8       7       6       16      168.60
Dihedral       9       3       2       11       47.50
Dihedral       10      1       2       11       47.22
Dihedral       11      2       1       12      161.48
Dihedral       11      2       5       13      -67.55
Dihedral       11      2       5       14      176.24
Dihedral       13      5       6       15      -67.22
Dihedral       13      5       6       16      174.13
Dihedral       14      5       6       15       49.57
Dihedral       14      5       6       16      -69.07

Total Energy

E=-800.551817