/GSH GSH-H_tc_263_OptFreq

Title:	/GSH GSH-H_tc_263_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302587
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_tc_263_OptFreq
N	0.231977	3.366030	-0.992221
H	0.545353	3.734372	-1.879450
C	0.853748	3.943180	0.190497
H	1.723887	4.511265	-0.146707
C	0.005154	4.924661	0.993952
O	0.190387	5.081953	2.166358
C	-0.244207	2.115639	-1.159204
C	-0.813903	1.219166	-0.033920
O	-0.305330	1.652752	-2.302277
N	-0.043385	-0.021015	0.003013
H	-1.782277	0.939053	-0.457555
C	-1.092286	1.772231	1.364434
H	-0.535898	-0.883538	-0.149472
H	-1.363809	0.925785	1.994723
H	-0.235757	2.258966	1.818796
O	-0.878411	5.663611	0.310223
H	-1.050829	5.266883	-0.551096
H	1.233728	3.170327	0.847624
S	-2.494729	2.915628	1.243384
H	-2.162293	3.702878	2.271198
C	1.303849	-0.026786	-0.009780
O	1.958283	1.004886	0.041812
C	1.983777	-1.387097	-0.112690
H	2.068364	-1.789744	0.899577
H	1.372862	-2.083764	-0.688837
C	3.390950	-1.245834	-0.692506
H	3.974723	-2.138308	-0.455264
H	3.858170	-0.384287	-0.207751
C	3.446888	-1.037597	-2.214544
H	3.226384	-1.959616	-2.751136
N	4.830186	-0.569659	-2.589492
H	4.708659	0.456722	-2.729205
H	5.517958	-0.755605	-1.861543
C	2.537395	0.090755	-2.718703
O	3.013040	1.169598	-2.992366
O	1.293326	-0.286254	-2.784553
H	0.656340	0.493332	-2.797925
H	5.159773	-0.971932	-3.465668

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	1.455515
N1	C7	1.348374
N1	H2	1.010473
C3	C5	1.526092
C3	H4	1.092506
C3	H18	1.083283
C5	O16	1.339485
C5	O6	1.197325
C7	C8	1.547411
C7	O9	1.234754
C8	C12	1.529304
C8	N10	1.460517
C8	H11	1.093471
N10	C21	1.347307
N10	H13	1.004871
C12	S19	1.813520
C12	H14	1.089706
C12	H15	1.084895
O16	H17	0.963842
S19	H20	1.336667
C21	C23	1.524250
C21	O22	1.222822
C23	C26	1.528489
C23	H24	1.092687
C23	H25	1.091104
C26	C29	1.537235
C26	H28	1.093410
C26	H27	1.092513
C29	C34	1.534448
C29	N31	1.507669
C29	H30	1.089345
N31	H32	1.042951
N31	H38	1.018889
N31	H33	1.018585
C34	O36	1.301607
C34	O35	1.210385
O36	H37	1.006819

Total SCF energy

	Value	Units
Total Energy	-1406.20823739	Eh
Nuclear Repulsion	1916.63137642	Eh
Electronic Energy	-3322.83961381	Eh
One Electron Energy	-5717.77910158	Eh
Two Electron Energy	2394.93948777	Eh
Potential Energy	-2806.83719055	Eh
Kinetic Energy	1400.62895316	Eh
Virial Ratio	2.00398341
Dispersion correction	-0.084354972	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.31493	-7.40580	4.90913
y	-13.77322	8.86537	-4.90785
z	-0.87644	-1.70359	-2.58003
μ [Debye]			18.82358

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20823739	Eh
Final Single Point Energy	-1406.29818079
Nuclear Repulsion	1916.63137642	Eh
Zero point vibrational energy	0.31056561	Eh
Dispersion correction	-0.084354972	Eh


Total enthalpy	-1405.96449575	Eh
Final Gibbs free energy	-1406.02924033	Eh

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