/GSH GSH-H_tt_026_OptFreq

Title:	/GSH GSH-H_tt_026_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302452
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_026_OptFreq
N	-0.878506	3.130522	-1.803849
H	-1.494753	3.533871	-1.119090
C	-0.673926	3.870766	-3.046442
H	-0.910777	4.916123	-2.869741
C	-1.569735	3.373307	-4.189024
O	-2.363436	4.079070	-4.732414
C	-0.354525	1.926584	-1.575440
C	-0.722467	1.271729	-0.230207
O	0.334788	1.344805	-2.425047
N	-0.000571	0.025954	-0.074790
H	-1.778870	1.000096	-0.305383
C	-0.563770	2.211607	0.972913
H	-0.518269	-0.832456	-0.140841
H	0.436814	2.635926	0.994481
H	-1.298240	3.013750	0.909415
O	-1.395140	2.086689	-4.533524
H	-0.685526	1.688932	-4.006549
H	0.374598	3.787386	-3.337584
S	-0.889734	1.248349	2.475003
H	-1.125987	2.295634	3.271710
C	1.343209	-0.028322	-0.030346
O	2.034631	0.986142	0.045765
C	1.960414	-1.399945	-0.202215
H	2.872933	-1.438606	0.393989
H	1.287215	-2.175980	0.165242
C	2.266599	-1.680051	-1.684726
H	1.365398	-1.547984	-2.291156
H	2.567442	-2.722173	-1.786488
C	3.399852	-0.840443	-2.276300
H	4.289925	-0.922923	-1.646715
N	3.059302	0.611073	-2.366029
H	2.076911	0.761100	-2.650104
H	3.106884	1.038623	-1.427537
C	3.804718	-1.260081	-3.688365
O	3.943846	-0.461824	-4.576283
O	4.006955	-2.567449	-3.782011
H	4.297665	-2.778628	-4.681440
H	3.667127	1.059146	-3.054136

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	1.460771
N1	C7	1.332739
N1	H2	1.005657
C3	C5	1.534742
C3	H18	1.091384
C3	H4	1.086321
C5	O16	1.343335
C5	O6	1.193036
C7	C8	1.540736
C7	O9	1.239133
C8	C12	1.534944
C8	N10	1.448186
C8	H11	1.093354
N10	C21	1.345610
N10	H13	1.004610
C12	S19	1.813944
C12	H15	1.089455
C12	H14	1.087051
O16	H17	0.969260
S19	H20	1.336923
C21	C23	1.513879
C21	O22	1.230038
C23	C26	1.539496
C23	H25	1.091078
C23	H24	1.090708
C26	C29	1.529432
C26	H27	1.094241
C26	H28	1.089440
C29	C34	1.527724
C29	N31	1.493628
C29	H30	1.093348
N31	H32	1.033585
N31	H33	1.032391
N31	H38	1.021622
C34	O36	1.326228
C34	O35	1.202069
O36	H37	0.968546

Total SCF energy

	Value	Units
Total Energy	-1406.23969100	Eh
Nuclear Repulsion	1845.12252678	Eh
Electronic Energy	-3251.36221778	Eh
One Electron Energy	-5572.99628921	Eh
Two Electron Energy	2321.63407143	Eh
Potential Energy	-2806.89632415	Eh
Kinetic Energy	1400.65663315	Eh
Virial Ratio	2.00398603
Dispersion correction	-0.080014914	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.73063	-2.31022	2.42041
y	-3.02166	1.39270	-1.62895
z	5.84612	-4.58944	1.25667
μ [Debye]			8.07439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.239691	Eh
Final Single Point Energy	-1406.32528391
Nuclear Repulsion	1845.12252678	Eh
Zero point vibrational energy	0.31126867	Eh
Dispersion correction	-0.080014914	Eh


Total enthalpy	-1405.98969185	Eh
Final Gibbs free energy	-1406.0553484	Eh

Report data

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