MOLECULAR REPORT : Threonine

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	-0.369	1.798	0.272
C2	-0.091	0.413	0.614
H3	-0.068	0.301	1.707
C4	-1.103	-0.650	0.080
H5	-0.749	-1.630	0.415
O6	-1.078	-0.724	-1.344
C7	-2.521	-0.426	0.610
C8	1.301	0.074	0.100
O9	1.914	0.712	-0.728
O10	1.785	-1.058	0.663
H11	0.059	2.075	-0.605
H12	-1.349	2.046	0.308
H13	-1.285	0.150	-1.706
H14	-2.938	0.529	0.267
H15	-3.176	-1.221	0.243
H16	-2.541	-0.436	1.705
H17	2.648	-1.236	0.251

Atomic Charges and Fukui Function (Atomic Units)
Atom	Electrostatic	Mulliken	Löwdin	Lewis Acid	Lewis Base
N1	-0.966	-0.729	-0.409	0.016	0.566
C2	0.363	-0.025	-0.033	-0.003	-0.024
H3	-0.010	0.158	0.111	0.060	0.062
C4	0.267	0.192	0.069	0.016	0.022
H5	0.017	0.154	0.109	0.015	0.045
O6	-0.604	-0.658	-0.386	0.013	0.038
C7	-0.148	-0.346	-0.304	0.015	0.003
C8	0.583	0.807	0.317	0.342	-0.006
O9	-0.503	-0.581	-0.343	0.247	0.033
O10	-0.617	-0.626	-0.293	0.106	0.029
H11	0.350	0.304	0.192	0.012	0.072
H12	0.366	0.277	0.175	0.037	0.078
H13	0.351	0.336	0.223	0.013	0.003
H14	0.021	0.097	0.093	0.017	0.000
H15	0.064	0.144	0.118	0.032	0.036
H16	0.018	0.121	0.103	0.016	0.018
H17	0.449	0.374	0.257	0.049	0.026

Molecular Bonds
Bond	Distance	Bond Order	Mulliken Overlap
N1-C2	1.453	0.959	0.275
C2-H3	1.099	0.949	0.402
C2-C4	1.562	0.929	0.331
C4-H5	1.095	0.957	0.414
C4-O6	1.426	0.842	0.201
C4-C7	1.530	0.972	0.358
C2-C8	1.522	0.942	0.354
N1-H11	1.015	0.880	0.358
N1-H12	1.012	0.906	0.368
C8-O9	1.212	1.819	0.583
C8-O10	1.353	0.976	0.273
O9-O10	2.254	0.064	-0.080
O6-H13	0.969	0.864	0.303
C7-H14	1.097	0.969	0.388
C7-H15	1.094	0.971	0.406
C7-H16	1.096	0.965	0.386
O10-H17	0.973	0.839	0.299

Molecular Properties
Property	Value (Atomic Units)
DFTEnergy	-438.0462394946
Charge	0
Multiplicity	1
NAlphaOrbitals	32
NBetaOrbitals	32
HFEnergy	-435.7726115234
ElectronAffinity	-0,09125293545
Hardness	-0,21324348445