/GSH GSH-H_ct_231_OptFreq

Title:	/GSH GSH-H_ct_231_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302908
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_ct_231_OptFreq
N	-0.705575	-3.585649	0.184251
H	-0.778837	-3.663674	-0.817194
C	-0.320520	-4.764402	0.920555
H	-0.597211	-4.648139	1.968063
C	1.173945	-5.031974	0.850129
O	1.965744	-4.384130	0.215219
C	-0.495648	-2.362945	0.728851
C	-0.909135	-1.146609	-0.124112
O	-0.084172	-2.192860	1.857689
N	0.034524	-0.044623	0.011497
H	-1.815823	-0.807312	0.385566
C	-1.320572	-1.383837	-1.579866
H	-0.367481	0.877271	0.096297
H	-2.153810	-2.086448	-1.603892
H	-1.669747	-0.436500	-1.988791
O	1.497146	-6.100259	1.583274
H	2.448426	-6.250391	1.501976
H	-0.848729	-5.635341	0.531175
S	0.049938	-1.996799	-2.604478
H	-0.594592	-1.923030	-3.773337
C	1.369775	-0.031094	0.028791
O	1.940412	1.078042	0.099737
C	2.153740	-1.317623	0.019486
H	2.264465	-1.617772	1.065424
H	1.589427	-2.122288	-0.438266
C	3.515355	-1.269382	-0.678187
H	3.429436	-0.820975	-1.672859
H	3.832212	-2.302980	-0.820405
C	4.637699	-0.579973	0.106186
H	4.599864	-0.901051	1.148387
N	4.464609	0.902590	0.086813
H	4.826022	1.289179	-0.783287
H	3.373270	1.088146	0.142281
C	5.998992	-1.003935	-0.436379
O	6.388788	-2.130696	-0.392295
O	6.679760	0.026273	-0.974348
H	7.522287	-0.308292	-1.313327
H	4.963047	1.357228	0.847354

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
N1	C3	1.442175
N1	C7	1.354867
N1	H2	1.007148
C3	C5	1.519862
C3	H18	1.090484
C3	H4	1.089655
C5	O16	1.335363
C5	O6	1.204059
C7	C8	1.542073
C7	O9	1.213473
C8	C12	1.531267
C8	N10	1.457139
C8	H11	1.094065
N10	C21	1.335432
N10	H13	1.009301
C12	S19	1.817650
C12	H14	1.090195
C12	H15	1.089307
O16	H17	0.966479
S19	H20	1.336822
C21	C23	1.506600
C21	O22	1.249337
C23	C26	1.530709
C23	H24	1.093771
C23	H25	1.084192
C26	C29	1.533030
C26	H27	1.094451
C26	H28	1.090389
C29	C34	1.525529
C29	N31	1.492759
C29	H30	1.091195
N31	H33	1.108390
N31	H32	1.018403
N31	H38	1.016641
C34	O36	1.346917
C34	O35	1.193095
O36	H37	0.967829

Total SCF energy

	Value	Units
Total Energy	-1406.24287950	Eh
Nuclear Repulsion	1860.62333771	Eh
Electronic Energy	-3266.86621720	Eh
One Electron Energy	-5606.13619359	Eh
Two Electron Energy	2339.26997638	Eh
Potential Energy	-2806.90548536	Eh
Kinetic Energy	1400.66260587	Eh
Virial Ratio	2.00398402
Dispersion correction	-0.081253666	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.84750	3.71276	0.86525
y	4.48897	-2.42714	2.06183
z	-2.38277	1.50968	-0.87309
μ [Debye]			6.10141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2428795	Eh
Final Single Point Energy	-1406.32903194
Nuclear Repulsion	1860.62333771	Eh
Zero point vibrational energy	0.30947168	Eh
Dispersion correction	-0.081253666	Eh


Total enthalpy	-1405.99596534	Eh
Final Gibbs free energy	-1406.06197673	Eh

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