/GSH GSH-H_cc_295_OptFreq

Title:	/GSH GSH-H_cc_295_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303213
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_cc_295_OptFreq
N	-1.320337	-1.231556	2.422515
H	-1.108352	-1.684645	3.298369
C	-1.564061	0.201703	2.457689
H	-1.828725	0.465379	3.483839
C	-2.722992	0.630822	1.562215
O	-2.652137	1.562870	0.813355
C	-0.903540	-1.965651	1.340526
C	-1.040068	-1.311289	-0.054637
O	-0.459698	-3.085070	1.484304
N	-0.140198	-0.177350	-0.174809
H	-2.036653	-0.877842	-0.119399
C	-0.966734	-2.400246	-1.151874
H	-0.564050	0.731004	-0.302007
H	-0.418250	-3.266074	-0.785055
H	-1.976923	-2.745545	-1.364823
O	-3.834690	-0.117923	1.646152
H	-3.698080	-0.854083	2.254434
H	-0.692877	0.789157	2.172894
S	-0.152558	-1.944959	-2.691868
H	-0.920484	-0.906390	-3.039167
C	1.216801	-0.169356	-0.263200
O	1.834660	0.859585	-0.461285
C	1.969605	-1.480727	-0.095416
H	2.348287	-1.517789	0.929677
H	1.336937	-2.351579	-0.223199
C	3.131202	-1.470670	-1.090562
H	3.908582	-0.792326	-0.730384
H	2.778789	-1.079895	-2.048746
C	3.727942	-2.859108	-1.317733
H	4.029165	-3.340747	-0.387861
N	4.970071	-2.697045	-2.169962
H	4.699657	-2.361969	-3.098339
H	5.603555	-2.016675	-1.747678
C	2.739084	-3.761839	-2.048437
O	1.890152	-4.385687	-1.492965
O	2.931228	-3.708078	-3.379145
H	2.220607	-4.195046	-3.822417
H	5.471251	-3.577270	-2.297595

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	1.454259
N1	C7	1.372339
N1	H2	1.008636
C3	C5	1.526151
C3	H4	1.092042
C3	H18	1.088656
C5	O16	1.342958
C5	O6	1.197717
C7	C8	1.547032
C7	O9	1.212752
C8	C12	1.547622
C8	N10	1.452593
C8	H11	1.088693
N10	C21	1.359898
N10	H13	1.010414
C12	S19	1.800486
C12	H15	1.088605
C12	H14	1.088600
O16	H17	0.964677
S19	H20	1.337517
C21	C23	1.521368
C21	O22	1.216432
C23	C26	1.529616
C23	H24	1.093430
C23	H25	1.083965
C26	C29	1.528223
C26	H28	1.093168
C26	H27	1.092794
C29	C34	1.525350
C29	N31	1.515072
C29	H30	1.089667
N31	H32	1.023369
N31	H33	1.021043
N31	H38	1.020915
C34	O36	1.345583
C34	O35	1.190975
O36	H37	0.968819

Total SCF energy

	Value	Units
Total Energy	-1406.18882839	Eh
Nuclear Repulsion	1879.90124012	Eh
Electronic Energy	-3286.09006852	Eh
One Electron Energy	-5644.04688727	Eh
Two Electron Energy	2357.95681876	Eh
Potential Energy	-2806.79545456	Eh
Kinetic Energy	1400.60662616	Eh
Virial Ratio	2.00398556
Dispersion correction	-0.083811817	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.05376	-5.31286	5.74090
y	-2.16537	-0.26343	-2.42880
z	-0.50324	-0.81046	-1.31370
μ [Debye]			16.19243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.18882839	Eh
Final Single Point Energy	-1406.27859379
Nuclear Repulsion	1879.90124012	Eh
Zero point vibrational energy	0.31083557	Eh
Dispersion correction	-0.083811817	Eh


Total enthalpy	-1405.94041318	Eh
Final Gibbs free energy	-1406.00755958	Eh

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