MOLECULAR REPORT : Lysine

The first two tables show atomic properties, the last two table show the properties of the molecular bonds. When the bond orders are negative it means the bond is antibonding.

Atom positions ångström

Atom
X Y Z
N1 1.602 1.858 0.292
C2 1.412 0.422 0.466
H3 1.360 0.201 1.540
C4 0.160 -0.201 -0.214
C5 -1.167 0.291 0.381
C6 -2.391 -0.351 -0.286
C7 -3.721 0.122 0.308
N8 -4.851 -0.502 -0.391
C9 2.645 -0.279 -0.083
O10 3.321 0.120 -1.008
O11 2.890 -1.455 0.545
H12 1.929 2.061 -0.650
H13 0.745 2.373 0.463
H14 0.196 0.025 -1.289
H15 0.210 -1.294 -0.112
H16 -1.179 0.077 1.460
H17 -1.241 1.383 0.280
H18 -2.394 -0.135 -1.362
H19 -2.323 -1.445 -0.189
H20 -3.717 -0.067 1.397
H21 -3.810 1.208 0.177
H22 -4.865 -1.508 -0.236
H23 -5.738 -0.134 -0.059
H24 3.655 -1.862 0.104

Atomic Charges and Fukui Function (Atomic Units)

Atom Electrostatic Mulliken Löwdin Lewis Acid Lewis Base
N1 -1.029 -0.704 -0.403 0.018 0.558
C2 0.495 -0.011 -0.017 -0.004 -0.017
H3 -0.022 0.156 0.108 0.048 0.052
C4 -0.198 -0.234 -0.183 0.015 0.028
C5 0.143 -0.224 -0.174 0.011 -0.006
C6 -0.133 -0.208 -0.174 0.001 0.001
C7 0.323 -0.021 -0.083 0.004 0.003
N8 -0.936 -0.712 -0.419 0.007 0.008
C9 0.618 0.785 0.314 0.343 -0.010
O10 -0.523 -0.581 -0.348 0.247 0.035
O11 -0.621 -0.623 -0.298 0.107 0.029
H12 0.362 0.293 0.186 0.012 0.078
H13 0.383 0.274 0.176 0.039 0.081
H14 0.024 0.128 0.097 0.017 0.023
H15 0.016 0.133 0.100 0.014 0.051
H16 -0.021 0.114 0.090 0.014 0.015
H17 -0.065 0.102 0.085 0.013 -0.006
H18 0.056 0.131 0.099 0.008 0.009
H19 0.052 0.103 0.086 0.007 0.013
H20 -0.064 0.086 0.067 0.006 0.006
H21 0.018 0.113 0.089 0.006 0.004
H22 0.342 0.262 0.169 0.005 0.007
H23 0.346 0.267 0.176 0.012 0.012
H24 0.435 0.370 0.256 0.049 0.025

Molecular Bonds

Bond Distance Bond Order Mulliken Overlap
N1-C2 1.459 0.968 0.286
C2-H3 1.097 0.958 0.416
C2-C4 1.556 0.939 0.324
C4-C5 1.535 0.972 0.346
C5-C6 1.535 0.970 0.341
C2-C9 1.521 0.936 0.351
N1-H12 1.017 0.887 0.355
N1-H13 1.015 0.907 0.366
C4-H14 1.099 0.965 0.399
C4-H15 1.098 0.962 0.393
C5-H16 1.100 0.971 0.406
C5-H17 1.100 0.970 0.402
C6-C7 1.531 0.971 0.356
C7-N8 1.468 0.931 0.270
C9-O10 1.213 1.817 0.581
C9-O11 1.355 0.982 0.274
O10-O11 2.254 0.064 -0.081
C6-H18 1.097 0.967 0.404
C6-H19 1.101 0.973 0.405
C7-H20 1.105 0.968 0.410
C7-H21 1.097 0.972 0.412
N8-H22 1.018 0.911 0.354
N8-H23 1.016 0.912 0.359
O11-H24 0.973 0.840 0.298

Molecular Properties

Property Value (Atomic Units)
DFTEnergy -496.7525945720
Charge 0
Multiplicity 1
NAlphaOrbitals 40
NBetaOrbitals 40
HFEnergy -494.0169850095
ElectronAffinity -0,08775795695
Hardness -0,21103037085