/GSH GSH-H_cc_206_OptFreq

Title:	/GSH GSH-H_cc_206_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303301
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_cc_206_OptFreq
N	-2.980521	-1.350790	-1.279118
H	-3.856063	-0.971440	-1.618596
C	-2.636765	-2.666321	-1.770505
H	-1.780219	-2.647641	-2.451749
C	-3.821154	-3.210566	-2.543859
O	-4.848318	-2.614382	-2.715917
C	-2.259072	-0.550142	-0.476680
C	-0.953490	-1.090261	0.133717
O	-2.597118	0.582071	-0.177945
N	-0.024161	0.033230	0.085258
H	-0.558777	-1.930519	-0.434426
C	-1.209112	-1.492836	1.593973
H	-0.476229	0.942419	0.114481
H	-0.263640	-1.764122	2.066514
H	-1.610264	-0.635129	2.132931
O	-3.563693	-4.437188	-3.009534
H	-4.342074	-4.742662	-3.495279
H	-2.416124	-3.360853	-0.957768
S	-2.288715	-2.924948	1.802475
H	-3.446193	-2.291128	1.579957
C	1.300743	0.014752	0.059079
O	1.937230	1.087780	0.062952
C	2.022172	-1.319463	-0.003820
H	1.447573	-2.073992	0.531991
H	2.030111	-1.639820	-1.051242
C	3.442375	-1.302329	0.580097
H	3.742077	-2.333621	0.765732
H	3.441659	-0.797642	1.548935
C	4.546968	-0.686011	-0.288317
H	5.512249	-0.902970	0.173185
N	4.404304	0.791047	-0.429304
H	3.346072	1.034145	-0.224883
H	5.003195	1.299433	0.214480
C	4.591635	-1.253914	-1.703170
O	4.580156	-0.559013	-2.683849
O	4.654312	-2.581101	-1.698274
H	4.729507	-2.896163	-2.610889
H	4.634133	1.052438	-1.392828

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	1.445770
N1	C7	1.343664
N1	H2	1.012781
C3	C5	1.515604
C3	H4	1.094584
C3	H18	1.091604
C5	O16	1.337064
C5	O6	1.200044
C7	C8	1.539109
C7	O9	1.218780
C8	C12	1.536150
C8	N10	1.458846
C8	H11	1.088402
N10	C21	1.325291
N10	H13	1.015797
C12	S19	1.805536
C12	H14	1.091242
C12	H15	1.089523
O16	H17	0.967026
S19	H20	1.338281
C21	C23	1.518073
C21	O22	1.247606
C23	C26	1.535653
C23	H25	1.095347
C23	H24	1.089299
C26	C29	1.534313
C26	H28	1.092409
C26	H27	1.089883
C29	C34	1.525227
C29	N31	1.490614
C29	H30	1.091706
N31	H32	1.104871
N31	H38	1.024463
N31	H33	1.015670
C34	O36	1.328675
C34	O35	1.201978
O36	H37	0.968393

Total SCF energy

	Value	Units
Total Energy	-1406.24400072	Eh
Nuclear Repulsion	1756.06983885	Eh
Electronic Energy	-3162.31383957	Eh
One Electron Energy	-5396.25886206	Eh
Two Electron Energy	2233.94502249	Eh
Potential Energy	-2806.87543009	Eh
Kinetic Energy	1400.63142937	Eh
Virial Ratio	2.00400717
Dispersion correction	-0.077415533	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.93323	-7.70039	5.23284
y	0.21334	-0.60161	-0.38827
z	5.26764	-5.08216	0.18548
μ [Debye]			13.34573

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24400072	Eh
Final Single Point Energy	-1406.32591292
Nuclear Repulsion	1756.06983885	Eh
Zero point vibrational energy	0.30915641	Eh
Dispersion correction	-0.077415533	Eh


Total enthalpy	-1405.99324658	Eh
Final Gibbs free energy	-1406.05977698	Eh

Report data

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