/GSH GSH-H_tt_296_OptFreq

Title:	/GSH GSH-H_tt_296_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302192
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_tt_296_OptFreq
N	0.067733	1.993687	2.201962
H	-0.349284	1.169242	2.603037
C	0.702915	2.977124	3.069593
H	0.218367	3.949442	2.965032
C	2.177752	3.051745	2.677401
O	3.039260	2.447994	3.285763
C	-0.190997	2.303233	0.911222
C	-0.774916	1.199646	0.016543
O	0.044116	3.407863	0.447007
N	-0.008989	-0.041958	0.119907
H	-0.680513	1.606045	-0.992128
C	-2.254698	0.928617	0.293801
H	-0.507387	-0.916700	0.147501
H	-2.769801	1.880906	0.406472
H	-2.690480	0.400019	-0.553616
O	2.470326	3.729246	1.584500
H	1.648767	3.966517	1.103325
H	0.637262	2.640016	4.100287
S	-2.453416	-0.073652	1.802376
H	-3.732429	0.231688	2.038713
C	1.332735	-0.047880	0.019359
O	1.966221	1.001607	-0.094303
C	2.065652	-1.370527	0.099973
H	1.410284	-2.211863	-0.127353
H	2.821096	-1.331860	-0.686051
C	2.737123	-1.622696	1.471319
H	3.607555	-2.265408	1.319463
H	2.053724	-2.176843	2.116006
C	3.142325	-0.387834	2.283461
H	2.262369	0.180935	2.575612
N	4.028484	0.565267	1.556129
H	4.963272	0.178444	1.432220
H	3.561649	0.823856	0.664670
C	3.900714	-0.810006	3.533836
O	5.089646	-0.687013	3.639218
O	3.088916	-1.348313	4.440490
H	3.615395	-1.622948	5.205226
H	4.090602	1.425366	2.130467

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	1.457185
N1	C7	1.352320
N1	H2	1.007211
C3	C5	1.527916
C3	H4	1.091385
C3	H18	1.086408
C5	O16	1.318727
C5	O6	1.215243
C7	C8	1.536007
C7	O9	1.221057
C8	C12	1.529733
C8	N10	1.462501
C8	H11	1.091554
N10	C21	1.345499
N10	H13	1.007142
C12	S19	1.822040
C12	H15	1.089696
C12	H14	1.088522
O16	H17	0.981217
S19	H20	1.336025
C21	C23	1.514286
C21	O22	1.231116
C23	C26	1.547596
C23	H25	1.090882
C23	H24	1.090427
C26	C29	1.532530
C26	H27	1.092607
C26	H28	1.090749
C29	C34	1.522111
C29	N31	1.490869
C29	H30	1.087738
N31	H33	1.038991
N31	H38	1.036095
N31	H32	1.019222
C34	O36	1.330719
C34	O35	1.199913
O36	H37	0.968207

Total SCF energy

	Value	Units
Total Energy	-1406.24582570	Eh
Nuclear Repulsion	1946.57420148	Eh
Electronic Energy	-3352.82002718	Eh
One Electron Energy	-5776.09119111	Eh
Two Electron Energy	2423.27116393	Eh
Potential Energy	-2806.91212309	Eh
Kinetic Energy	1400.66629739	Eh
Virial Ratio	2.00398348
Dispersion correction	-0.084580096	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00268	2.32378	-0.67890
y	-6.30846	4.16088	-2.14758
z	-3.86435	3.65805	-0.20630
μ [Debye]			5.74895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2458257	Eh
Final Single Point Energy	-1406.33682474
Nuclear Repulsion	1946.57420148	Eh
Zero point vibrational energy	0.31145737	Eh
Dispersion correction	-0.084580096	Eh


Total enthalpy	-1406.00098271	Eh
Final Gibbs free energy	-1406.06549645	Eh

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