MOLECULAR REPORT : Alanine

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	-1.566	1.066	0.411
C2	-0.772	-0.160	0.410
H3	-0.739	-0.561	1.430
C4	-1.278	-1.275	-0.537
C5	0.652	0.202	0.015
O6	0.958	1.106	-0.734
O7	1.563	-0.642	0.554
H8	-1.372	1.613	-0.424
H9	-2.560	0.856	0.441
H10	-1.292	-0.923	-1.574
H11	-0.650	-2.171	-0.475
H12	-2.298	-1.557	-0.255
H13	2.437	-0.378	0.216

Atomic Charges and Fukui Function (Atomic Units)
Atom	Electrostatic	Mulliken	Löwdin	Lewis Acid	Lewis Base
N1	-1.002	-0.699	-0.401	0.019	0.564
C2	0.379	-0.013	-0.015	0.000	-0.019
H3	0.024	0.160	0.111	0.050	0.055
C4	-0.326	-0.353	-0.300	0.022	0.036
C5	0.664	0.785	0.310	0.342	-0.008
O6	-0.528	-0.580	-0.348	0.248	0.037
O7	-0.623	-0.622	-0.294	0.107	0.029
H8	0.368	0.293	0.188	0.013	0.079
H9	0.375	0.269	0.174	0.041	0.085
H10	0.071	0.130	0.105	0.022	0.029
H11	0.075	0.135	0.111	0.022	0.059
H12	0.088	0.124	0.104	0.062	0.027
H13	0.434	0.371	0.256	0.051	0.027

Molecular Bonds
Bond	Distance	Bond Order	Mulliken Overlap
N1-C2	1.460	0.964	0.283
C2-H3	1.096	0.959	0.418
C2-C4	1.548	0.950	0.329
C2-C5	1.522	0.932	0.347
C5-O6	1.213	1.816	0.579
C5-O7	1.355	0.983	0.272
N1-H8	1.017	0.886	0.355
N1-H9	1.016	0.910	0.363
C4-H10	1.096	0.967	0.393
C4-H11	1.096	0.962	0.384
C4-H12	1.095	0.973	0.402
O6-O7	2.254	0.065	-0.081
O7-H13	0.973	0.840	0.298

Molecular Properties
Property	Value (Atomic Units)
DFTEnergy	-323.5766079171
Charge	0
Multiplicity	1
NAlphaOrbitals	24
NBetaOrbitals	24
HFEnergy	-321.8815498117
ElectronAffinity	-0,0905406138
Hardness	-0,2148361213