MOLECULAR REPORT : Proline

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
H1	0.523	-1.706	0.014
O2	-1.481	-1.143	-0.826
C3	0.725	1.341	-0.023
C4	2.202	-0.528	0.206
C5	1.918	0.665	-0.721
O6	-2.296	0.710	0.162
C7	-1.318	-0.194	-0.085
C8	-0.036	0.141	0.655
H9	-3.074	0.443	-0.357
N10	0.883	-1.006	0.659
H11	-0.324	0.422	1.675
H12	1.074	2.028	0.755
H13	0.088	1.914	-0.702
H14	2.752	-1.342	-0.275
H15	2.792	-0.203	1.075
H16	1.627	0.306	-1.716
H17	2.771	1.342	-0.841

Atomic Charges and Fukui Function (Atomic Units)
Atom	Electrostatic	Mulliken	Löwdin	Lewis Acid	Lewis Base
H1	0.345	0.304	0.187	0.007	0.069
O2	-0.525	-0.583	-0.352	0.242	0.034
C3	0.005	-0.263	-0.188	0.024	0.027
C4	0.294	-0.036	-0.093	0.009	0.002
C5	-0.159	-0.235	-0.195	0.008	0.029
O6	-0.646	-0.619	-0.295	0.105	0.029
C7	0.603	0.760	0.304	0.341	0.002
C8	0.357	0.010	-0.026	-0.008	-0.010
H9	0.458	0.372	0.257	0.048	0.025
N10	-0.818	-0.646	-0.320	0.014	0.487
H11	-0.008	0.165	0.113	0.059	0.056
H12	0.023	0.136	0.105	0.047	0.030
H13	0.003	0.142	0.109	0.013	0.038
H14	-0.008	0.125	0.102	0.027	0.046
H15	0.004	0.119	0.092	0.024	0.060
H16	0.053	0.126	0.097	0.008	0.029
H17	0.020	0.123	0.102	0.033	0.048

Molecular Bonds
Bond	Distance	Bond Order	Mulliken Overlap
C3-C5	1.538	0.955	0.328
C4-C5	1.538	0.950	0.345
O2-O6	2.253	0.063	-0.082
O2-C7	1.215	1.811	0.581
C3-C8	1.574	0.938	0.320
H1-N10	1.018	0.880	0.368
C4-N10	1.475	0.927	0.280
C3-H12	1.095	0.973	0.411
C3-H13	1.094	0.969	0.402
C4-H14	1.094	0.979	0.415
C4-H15	1.099	0.970	0.413
C5-H16	1.097	0.973	0.407
C5-H17	1.095	0.974	0.400
O6-C7	1.355	0.983	0.268
C7-C8	1.518	0.938	0.346
O6-H9	0.973	0.839	0.298
C8-N10	1.470	0.947	0.283
C8-H11	1.097	0.958	0.419

Molecular Properties
Property	Value (Atomic Units)
DFTEnergy	-400.9405322682
Charge	0
Multiplicity	1
NAlphaOrbitals	31
NBetaOrbitals	31
HFEnergy	-398.7817657618
ElectronAffinity	-0,0812376230
Hardness	-0,1989246753