/GSH GSH-H_ct_083_OptFreq

Title:	/GSH GSH-H_ct_083_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303050
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_083_OptFreq
N	-2.796796	-1.627578	-1.432272
H	-2.420064	-2.559715	-1.435730
C	-3.998267	-1.366271	-2.222803
H	-4.529082	-2.302666	-2.369535
C	-3.655270	-0.793332	-3.603931
O	-3.849448	-1.400361	-4.615278
C	-2.131974	-0.643624	-0.810815
C	-0.934000	-1.053365	0.053882
O	-2.461709	0.534909	-0.863657
N	0.000386	0.053927	0.021851
H	-0.461417	-1.949564	-0.344554
C	-1.442005	-1.334741	1.478299
H	-0.430355	0.971150	0.055261
H	-2.011706	-0.481021	1.844524
H	-2.117165	-2.191037	1.457095
O	-3.102282	0.427561	-3.594670
H	-3.020347	0.760199	-2.685780
H	-4.633690	-0.671212	-1.671155
S	-0.135228	-1.741673	2.657146
H	0.191110	-0.485185	2.978895
C	1.328962	0.044776	-0.084514
O	1.946121	1.123699	-0.043144
C	2.056439	-1.275542	-0.257282
H	2.050857	-1.786474	0.709537
H	1.481582	-1.909705	-0.933280
C	3.474677	-1.165501	-0.829770
H	3.477021	-0.558667	-1.739363
H	3.775934	-2.168494	-1.139113
C	4.565094	-0.633733	0.114188
H	4.470912	-1.077860	1.107620
N	4.468320	0.846233	0.245884
H	5.057889	1.251678	-0.490827
H	3.423226	1.113042	0.124796
C	5.952051	-0.915110	-0.485869
O	6.558380	-0.043477	-1.040375
O	6.413184	-2.159492	-0.404083
H	5.847785	-2.739825	0.116535
H	4.828777	1.179988	1.136548

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	1.461764
N1	C7	1.340285
N1	H2	1.005395
C3	C5	1.534086
C3	H18	1.091414
C3	H4	1.086338
C5	O16	1.340321
C5	O6	1.195413
C7	C8	1.533209
C7	O9	1.224932
C8	C12	1.538247
C8	N10	1.449206
C8	H11	1.088696
N10	C21	1.332858
N10	H13	1.013880
C12	S19	1.806361
C12	H15	1.090657
C12	H14	1.089733
O16	H17	0.971310
S19	H20	1.337453
C21	C23	1.517337
C21	O22	1.243653
C23	C26	1.533379
C23	H24	1.093536
C23	H25	1.090686
C26	C29	1.537154
C26	H27	1.093441
C26	H28	1.091991
C29	C34	1.537170
C29	N31	1.488962
C29	H30	1.092257
N31	H33	1.085390
N31	H32	1.026996
N31	H38	1.017155
C34	O36	1.329594
C34	O35	1.197855
O36	H37	0.963071

Total SCF energy

	Value	Units
Total Energy	-1406.22772701	Eh
Nuclear Repulsion	1740.36175268	Eh
Electronic Energy	-3146.58947969	Eh
One Electron Energy	-5363.70479627	Eh
Two Electron Energy	2217.11531658	Eh
Potential Energy	-2806.84079661	Eh
Kinetic Energy	1400.61306961	Eh
Virial Ratio	2.00400871
Dispersion correction	-0.076901049	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.97728	-0.88824	3.08905
y	-2.74560	1.76283	-0.98277
z	6.76678	-3.38991	3.37688
μ [Debye]			11.89804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22772701	Eh
Final Single Point Energy	-1406.30965929
Nuclear Repulsion	1740.36175268	Eh
Zero point vibrational energy	0.30948929	Eh
Dispersion correction	-0.076901049	Eh


Total enthalpy	-1405.97623801	Eh
Final Gibbs free energy	-1406.04281932	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License