/GSH GSH-H_ct_271_OptFreq

Title:	/GSH GSH-H_ct_271_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302870
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_ct_271_OptFreq
N	-0.512455	-1.890346	1.962560
H	-0.286684	-0.933052	2.166753
C	-0.430451	-2.888418	2.994929
H	-0.663622	-2.434862	3.960935
C	0.952542	-3.531816	3.096756
O	1.939587	-3.078443	2.590391
C	-0.753858	-2.258378	0.679716
C	-0.903969	-1.108966	-0.324625
O	-0.939149	-3.415062	0.354107
N	-0.022198	0.026118	-0.075659
H	-1.903597	-0.719850	-0.100765
C	-1.000999	-1.583838	-1.782997
H	-0.435712	0.937530	-0.204400
H	-1.940276	-2.120098	-1.904091
H	-1.039044	-0.701999	-2.422710
O	1.012717	-4.646062	3.839307
H	0.141087	-4.921732	4.141395
H	-1.173970	-3.662008	2.792958
S	0.302207	-2.627533	-2.483098
H	-0.016807	-3.735235	-1.805793
C	1.340065	0.091757	-0.056537
O	1.908412	1.171334	-0.104749
C	2.132116	-1.187618	0.097562
H	2.224646	-1.392980	1.164849
H	1.621638	-2.041670	-0.338143
C	3.530131	-1.041411	-0.488892
H	4.117978	-1.914024	-0.186812
H	4.002068	-0.142508	-0.084983
C	3.540527	-0.975122	-2.018647
H	3.062338	-1.849942	-2.457405
N	4.990219	-0.962881	-2.464789
H	5.416678	-0.074382	-2.188783
H	5.503933	-1.728070	-2.026397
C	2.868110	0.272195	-2.591210
O	1.736608	0.304463	-2.963438
O	3.736286	1.298563	-2.630361
H	3.261757	2.105269	-2.876212
H	5.081557	-1.047577	-3.477872

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	1.438283
N1	C7	1.356249
N1	H2	1.004529
C3	C5	1.528725
C3	H4	1.092360
C3	H18	1.091812
C5	O16	1.340353
C5	O6	1.198420
C7	C8	1.533748
C7	O9	1.215842
C8	C12	1.536804
C8	N10	1.458739
C8	H11	1.095801
N10	C21	1.363977
N10	H13	1.009079
C12	S19	1.810466
C12	H15	1.090101
C12	H14	1.088338
O16	H17	0.962803
S19	H20	1.336980
C21	C23	1.512578
C21	O22	1.220995
C23	C26	1.523073
C23	H24	1.090796
C23	H25	1.086200
C26	C29	1.531226
C26	H27	1.094655
C26	H28	1.092654
C29	C34	1.528323
C29	N31	1.516839
C29	H30	1.089258
N31	H32	1.023463
N31	H38	1.020712
N31	H33	1.020590
C34	O36	1.344877
C34	O35	1.191592
O36	H37	0.967675

Total SCF energy

	Value	Units
Total Energy	-1406.20942988	Eh
Nuclear Repulsion	1903.92861603	Eh
Electronic Energy	-3310.13804591	Eh
One Electron Energy	-5693.62002506	Eh
Two Electron Energy	2383.48197915	Eh
Potential Energy	-2806.85341432	Eh
Kinetic Energy	1400.64398444	Eh
Virial Ratio	2.00397349
Dispersion correction	-0.083220709	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.27911	-1.12698	3.15213
y	0.22090	0.68697	0.90788
z	-0.94670	-0.60025	-1.54695
μ [Debye]			9.21844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20942988	Eh
Final Single Point Energy	-1406.29758717
Nuclear Repulsion	1903.92861603	Eh
Zero point vibrational energy	0.31056804	Eh
Dispersion correction	-0.083220709	Eh


Total enthalpy	-1405.96219681	Eh
Final Gibbs free energy	-1406.02830648	Eh

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