MOLECULAR REPORT : Cysteïne

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	0.097	1.681	-0.347
C2	-0.177	0.256	-0.370
H3	-0.001	-0.118	-1.385
C4	0.779	-0.489	0.580
S5	2.531	-0.150	0.096
C6	-1.623	-0.096	0.010
O7	-2.400	0.647	0.570
O8	-1.947	-1.366	-0.340
H9	-0.362	2.159	-1.118
H10	-0.249	2.100	0.514
H11	0.615	-0.151	1.609
H12	0.593	-1.563	0.530
H13	3.002	-1.357	0.473
H14	-2.863	-1.525	-0.053

Atomic Charges and Fukui Function (Atomic Units)
Atom	Electrostatic	Mulliken	Löwdin	Lewis Acid	Lewis Base
N1	-0.722	-0.676	-0.385	0.032	-0.003
C2	0.411	-0.025	-0.024	-0.006	-0.001
H3	0.009	0.178	0.122	0.054	0.010
C4	-0.264	-0.382	-0.269	0.003	0.010
S5	-0.328	0.033	-0.001	0.103	0.705
C6	0.520	0.749	0.293	0.329	-0.001
O7	-0.503	-0.571	-0.344	0.240	0.045
O8	-0.593	-0.618	-0.300	0.103	0.008
H9	0.285	0.283	0.187	0.019	0.025
H10	0.300	0.290	0.188	0.015	0.015
H11	0.128	0.159	0.111	0.016	0.056
H12	0.123	0.173	0.120	0.013	0.041
H13	0.195	0.033	0.047	0.032	0.073
H14	0.438	0.373	0.256	0.048	0.018

Molecular Bonds
Bond	Distance	Bond Order	Mulliken Overlap
N1-C2	1.451	0.983	0.297
C2-H3	1.096	0.954	0.416
C2-C4	1.540	0.952	0.315
C4-S5	1.849	0.971	0.241
C2-C6	1.536	0.918	0.339
N1-H9	1.016	0.905	0.366
N1-H10	1.018	0.894	0.359
C4-H11	1.095	0.953	0.395
C4-H12	1.091	0.954	0.395
S5-H13	1.350	0.957	0.263
C6-O7	1.213	1.838	0.593
C6-O8	1.356	0.971	0.242
O7-O8	2.255	0.064	-0.084
O8-H14	0.973	0.838	0.295

Molecular Properties
Property	Value (Atomic Units)
DFTEnergy	-721.6991480186
Charge	0
Multiplicity	1
NAlphaOrbitals	32
NBetaOrbitals	32
HFEnergy	-719.3893306753
ElectronAffinity	-0,09672009765
Hardness	-0,20394990455