/GSH GSH-H_tc_286_OptFreq

Title:	/GSH GSH-H_tc_286_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302567
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_286_OptFreq
N	-0.663357	3.398231	-1.465573
H	-0.264523	3.779044	-2.309099
C	-1.622938	4.219311	-0.778302
H	-2.071202	4.907557	-1.498039
C	-1.017431	5.068028	0.331629
O	0.149169	5.117239	0.608596
C	-0.258726	2.114714	-1.267296
C	-0.754788	1.304058	-0.038941
O	0.413657	1.551141	-2.103417
N	0.035781	0.083161	0.062558
H	-1.753058	0.976867	-0.351601
C	-0.960214	1.933881	1.351539
H	-0.447381	-0.789809	-0.053632
H	-1.585139	2.818636	1.295322
H	-1.529177	1.209945	1.938101
O	-1.973953	5.762981	0.961469
H	-1.554969	6.309174	1.640404
H	-2.456240	3.641266	-0.378823
S	0.471830	2.287123	2.389643
H	1.019644	3.230337	1.614609
C	1.374193	0.041014	0.056782
O	2.088196	1.047343	0.042539
C	2.017097	-1.331850	0.140225
H	1.319192	-2.125691	-0.126116
H	2.807106	-1.345760	-0.613347
C	2.592404	-1.635977	1.540026
H	3.285583	-2.476866	1.454925
H	1.796757	-1.956562	2.212215
C	3.287352	-0.455203	2.226895
H	2.538141	0.277371	2.542068
N	4.191187	0.271895	1.289726
H	4.846461	-0.358065	0.830823
H	3.521883	0.732301	0.586033
C	4.110274	-0.862275	3.437457
O	5.264544	-0.554166	3.568369
O	3.392776	-1.569634	4.304331
H	3.948461	-1.787304	5.066771
H	4.749454	0.956975	1.798257

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	1.437814
N1	C7	1.360315
N1	H2	1.007781
C3	C5	1.522795
C3	H4	1.092083
C3	H18	1.090005
C5	O16	1.339624
C5	O6	1.200037
C7	C8	1.553093
C7	O9	1.211945
C8	C12	1.540231
C8	N10	1.458044
C8	H11	1.096063
N10	C21	1.339088
N10	H13	1.004501
C12	S19	1.803660
C12	H15	1.091722
C12	H14	1.084658
O16	H17	0.966865
S19	H20	1.338070
C21	C23	1.518237
C21	O22	1.233978
C23	C26	1.543669
C23	H25	1.091869
C23	H24	1.090042
C26	C29	1.532635
C26	H27	1.093084
C26	H28	1.089801
C29	C34	1.519332
C29	N31	1.491266
C29	H30	1.094219
N31	H33	1.074768
N31	H38	1.019608
N31	H32	1.018246
C34	O36	1.329147
C34	O35	1.201835
O36	H37	0.968236

Total SCF energy

	Value	Units
Total Energy	-1406.22998877	Eh
Nuclear Repulsion	1869.10983866	Eh
Electronic Energy	-3275.33982743	Eh
One Electron Energy	-5622.88802751	Eh
Two Electron Energy	2347.54820008	Eh
Potential Energy	-2807.71568994	Eh
Kinetic Energy	1401.48570117	Eh
Virial Ratio	2.00338518
Dispersion correction	-0.081338166	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.40444	1.88586	0.48142
y	-7.78025	5.65295	-2.12730
z	-1.39820	2.06062	0.66242
μ [Debye]			5.79394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22998877	Eh
Final Single Point Energy	-1406.3113356
Nuclear Repulsion	1869.10983866	Eh
Zero point vibrational energy	0.31061809	Eh
Dispersion correction	-0.081338166	Eh


Total enthalpy	-1405.97861165	Eh
Final Gibbs free energy	-1406.0485811	Eh

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