/GSH GSH-H_tc_258_OptFreq

Title:	/GSH GSH-H_tc_258_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302592
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_258_OptFreq
N	-2.585602	2.078984	1.589059
H	-3.333468	1.831751	2.219624
C	-2.335057	3.480917	1.378075
H	-2.358984	4.005775	2.334280
C	-3.340738	4.141558	0.443614
O	-4.142822	3.557397	-0.230435
C	-2.069559	1.015740	0.933872
C	-1.040231	1.252590	-0.179718
O	-2.404218	-0.128545	1.184769
N	-0.231175	0.046239	-0.228137
H	-0.378818	2.092223	0.026349
C	-1.793395	1.463005	-1.498328
H	-0.728183	-0.798193	0.023859
H	-2.394427	0.575546	-1.698071
H	-2.464383	2.313884	-1.406449
O	-3.192390	5.472389	0.466935
H	-3.836831	5.858825	-0.141503
H	-1.338392	3.648608	0.969130
S	-0.615106	1.730416	-2.853709
H	-1.521981	1.693030	-3.835691
C	1.056268	0.027172	-0.533649
O	1.702349	1.077034	-0.720381
C	1.693052	-1.341640	-0.675919
H	1.229024	-2.023806	0.038365
H	1.419910	-1.716303	-1.667843
C	3.212354	-1.369215	-0.473261
H	3.514362	-2.400206	-0.289986
H	3.485404	-0.799322	0.417737
C	4.062407	-0.873703	-1.649652
H	5.111613	-1.091009	-1.440715
N	3.915680	0.593321	-1.882279
H	3.847430	0.753016	-2.893113
H	2.982695	0.915509	-1.399872
C	3.721417	-1.552113	-2.973526
O	3.481510	-0.933384	-3.976094
O	3.740089	-2.875408	-2.868342
H	3.553994	-3.263580	-3.735778
H	4.696060	1.122884	-1.505836

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	1.439689
N1	C7	1.351317
N1	H2	1.008980
C3	C5	1.523502
C3	H4	1.091044
C3	H18	1.090274
C5	O16	1.339277
C5	O6	1.199552
C7	C8	1.534828
C7	O9	1.218333
C8	C12	1.533057
C8	N10	1.453341
C8	H11	1.088538
N10	C21	1.323333
N10	H13	1.011723
C12	S19	1.815745
C12	H14	1.090284
C12	H15	1.087503
O16	H17	0.966868
S19	H20	1.337202
C21	C23	1.516371
C21	O22	1.246796
C23	C26	1.533007
C23	H25	1.094939
C23	H24	1.091272
C26	C29	1.533629
C26	H28	1.092342
C26	H27	1.089835
C29	C34	1.526157
C29	N31	1.492583
C29	H30	1.091655
N31	H33	1.098628
N31	H32	1.025644
N31	H38	1.015450
C34	O36	1.327600
C34	O35	1.202299
O36	H37	0.968377

Total SCF energy

	Value	Units
Total Energy	-1406.24707721	Eh
Nuclear Repulsion	1837.80439445	Eh
Electronic Energy	-3244.05147166	Eh
One Electron Energy	-5560.32261107	Eh
Two Electron Energy	2316.27113941	Eh
Potential Energy	-2806.90663458	Eh
Kinetic Energy	1400.65955736	Eh
Virial Ratio	2.00398921
Dispersion correction	-0.077743949	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.01328	-5.04879	3.96449
y	-3.42097	2.65395	-0.76702
z	1.94169	-2.03014	-0.08845
μ [Debye]			10.26627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24707721	Eh
Final Single Point Energy	-1406.33270863
Nuclear Repulsion	1837.80439445	Eh
Zero point vibrational energy	0.30940536	Eh
Dispersion correction	-0.077743949	Eh


Total enthalpy	-1405.99772041	Eh
Final Gibbs free energy	-1406.06377776	Eh

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