MOLECULAR REPORT : Asp(-)

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	0.441	1.687	0.013
C2	0.495	0.245	0.264
H3	0.389	0.089	1.342
C4	-0.611	-0.586	-0.444
C5	-2.082	-0.193	-0.041
O6	-2.219	0.843	0.671
O7	-2.961	-0.962	-0.495
C8	1.838	-0.299	-0.160
O9	2.517	0.083	-1.098
O10	2.241	-1.364	0.599
H11	0.616	1.856	-0.977
H12	-0.534	1.934	0.210
H13	-0.518	-0.461	-1.532
H14	-0.484	-1.655	-0.234
H15	3.062	-1.686	0.190

Atomic Charges and Fukui Function (Atomic Units)
Atom	Electrostatic	Mulliken	Löwdin	Lewis Acid	Lewis Base
N1	-1.010	-0.726	-0.419	0.023	0.030
C2	0.345	-0.003	-0.019	-0.011	0.011
H3	0.028	0.148	0.108	0.049	0.016
C4	-0.263	-0.333	-0.241	0.006	0.030
C5	0.728	0.773	0.251	0.020	0.032
O6	-0.731	-0.770	-0.552	0.025	0.164
O7	-0.712	-0.755	-0.535	0.049	0.573
C8	0.597	0.782	0.321	0.351	-0.001
O9	-0.545	-0.617	-0.381	0.248	0.041
O10	-0.621	-0.633	-0.317	0.106	0.010
H11	0.332	0.249	0.162	0.015	0.015
H12	0.395	0.320	0.192	0.030	-0.001
H13	0.029	0.105	0.092	0.019	0.034
H14	0.024	0.113	0.097	0.018	0.029
H15	0.403	0.347	0.240	0.053	0.017

Molecular Bonds
Bond	Distance	Bond Order	Mulliken Overlap
N1-C2	1.465	0.974	0.284
C2-H3	1.095	0.959	0.416
C2-C4	1.554	0.911	0.247
C4-C5	1.574	0.905	0.319
C5-O6	1.265	1.493	0.478
C5-O7	1.254	1.581	0.521
C2-C8	1.510	0.925	0.314
N1-H11	1.019	0.909	0.346
N1-H12	1.025	0.849	0.346
C4-H13	1.099	0.967	0.378
C4-H14	1.097	0.964	0.374
O6-O7	2.274	0.058	-0.073
C8-O9	1.219	1.792	0.573
C8-O10	1.369	0.952	0.259
O9-O10	2.247	0.052	-0.087
O6-H12	2.060	0.072	0.037
O10-H15	0.972	0.854	0.293

Molecular Properties
Property	Value (Atomic Units)
DFTEnergy	-511.5000616474
Charge	-1
Multiplicity	1
NAlphaOrbitals	35
NBetaOrbitals	35
HFEnergy	-508.9302502507
ElectronAffinity	0,07653933195
Hardness	-0,16613720035