MOLECULAR REPORT : Serine

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
C1	1.171	0.835	-0.507
H2	0.558	-2.014	1.061
H3	0.394	-1.917	-0.564
H4	2.675	-0.261	-0.039
O5	-1.804	-0.791	-0.677
O6	-1.711	1.218	0.344
O7	2.526	0.696	-0.134
C8	-1.179	0.037	-0.047
H9	-2.628	1.250	0.020
C10	0.285	-0.094	0.362
N11	0.800	-1.455	0.249
H12	0.386	0.241	1.400
H13	0.890	1.881	-0.359
H14	1.024	0.581	-1.570

Atomic Charges and Fukui Function (Atomic Units)
Atom	Electrostatic	Mulliken	Löwdin	Lewis Acid	Lewis Base
C1	0.203	0.150	0.000	0.029	0.012
H2	0.339	0.288	0.187	0.023	0.084
H3	0.342	0.300	0.192	0.014	0.078
H4	0.353	0.366	0.230	0.016	-0.007
O5	-0.508	-0.577	-0.347	0.247	0.043
O6	-0.624	-0.614	-0.293	0.107	0.038
O7	-0.576	-0.664	-0.384	0.049	0.049
C8	0.535	0.752	0.295	0.341	0.020
H9	0.454	0.374	0.256	0.050	0.030
C10	0.322	-0.067	-0.042	-0.011	-0.017
N11	-0.893	-0.723	-0.401	0.031	0.554
H12	0.026	0.172	0.120	0.059	0.043
H13	0.029	0.140	0.106	0.021	0.045
H14	-0.002	0.101	0.081	0.021	0.028

Molecular Bonds
Bond	Distance	Bond Order	Mulliken Overlap
O5-O6	2.256	0.064	-0.083
C1-O7	1.412	0.889	0.232
H4-O7	0.973	0.836	0.310
O5-C8	1.214	1.825	0.586
C1-C10	1.551	0.946	0.339
H2-N11	1.016	0.904	0.364
H3-N11	1.019	0.888	0.357
H4-N11	2.241	0.067	0.024
C1-H13	1.093	0.964	0.413
C1-H14	1.103	0.958	0.398
O6-C8	1.354	0.980	0.253
O6-H9	0.973	0.837	0.296
C8-C10	1.525	0.921	0.326
C10-N11	1.460	0.956	0.268
C10-H12	1.095	0.952	0.405

Molecular Properties
Property	Value (Atomic Units)
DFTEnergy	-398.7620115646
Charge	0
Multiplicity	1
NAlphaOrbitals	28
NBetaOrbitals	28
HFEnergy	-396.7383427139
ElectronAffinity	-0,11168645205
Hardness	-0,22243528805