/GSH GSH-H_ct_288_OptFreq

Title:	/GSH GSH-H_ct_288_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302853
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_288_OptFreq
N	-2.023165	-1.842132	2.354472
H	-2.903838	-1.645221	1.898324
C	-2.131286	-2.325326	3.714028
H	-1.650922	-3.298805	3.833709
C	-3.605000	-2.452324	4.042738
O	-4.482502	-2.183819	3.264713
C	-0.854866	-1.573477	1.772468
C	-0.948814	-1.072852	0.323347
O	0.218705	-1.725611	2.360418
N	0.001275	-0.017488	0.037551
H	-1.921906	-0.589153	0.226739
C	-0.955303	-2.240821	-0.708212
H	-0.359918	0.923080	0.088268
H	-1.944795	-2.330621	-1.151086
H	-0.274374	-1.990616	-1.519860
O	-3.790883	-2.894903	5.283871
H	-4.742004	-2.953232	5.451556
H	-1.657078	-1.638747	4.418430
S	-0.465486	-3.899382	-0.160526
H	-1.568309	-4.198491	0.534717
C	1.375375	-0.027792	0.048318
O	1.998830	1.010488	0.059791
C	2.103608	-1.355386	0.008686
H	1.414222	-2.187478	0.111386
H	2.575755	-1.436896	-0.973412
C	3.168920	-1.389756	1.111249
H	2.817099	-0.845767	1.990764
H	4.081953	-0.899716	0.780449
C	3.489109	-2.823708	1.518726
H	3.811778	-3.411543	0.657126
N	2.273685	-3.478004	2.111489
H	2.559174	-3.871029	3.018986
H	1.500959	-2.786456	2.256928
C	4.569456	-2.918814	2.591442
O	4.370677	-3.445263	3.657041
O	5.707391	-2.372171	2.197860
H	6.364282	-2.456147	2.904439
H	1.890309	-4.209457	1.516246

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	1.446914
N1	C7	1.332601
N1	H2	1.011153
C3	C5	1.515260
C3	H4	1.092124
C3	H18	1.091992
C5	O16	1.330729
C5	O6	1.203091
C7	C8	1.536035
C7	O9	1.233444
C8	C12	1.558303
C8	N10	1.448496
C8	H11	1.090966
N10	C21	1.374181
N10	H13	1.008812
C12	S19	1.814030
C12	H15	1.088595
C12	H14	1.087794
O16	H17	0.967549
S19	H20	1.337553
C21	C23	1.514728
C21	O22	1.211137
C23	C26	1.533531
C23	H25	1.092741
C23	H24	1.085439
C26	C29	1.524722
C26	H27	1.092359
C26	H28	1.087749
C29	C34	1.525423
C29	N31	1.502241
C29	H30	1.091797
N31	H33	1.047137
N31	H32	1.029332
N31	H38	1.017996
C34	O36	1.322355
C34	O35	1.205057
O36	H37	0.968407

Total SCF energy

	Value	Units
Total Energy	-1406.23599710	Eh
Nuclear Repulsion	1833.70789042	Eh
Electronic Energy	-3239.94388751	Eh
One Electron Energy	-5550.72687857	Eh
Two Electron Energy	2310.78299105	Eh
Potential Energy	-2806.89162347	Eh
Kinetic Energy	1400.65562637	Eh
Virial Ratio	2.00398411
Dispersion correction	-0.080418922	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.87692	-1.59760	0.27932
y	-2.01804	0.08000	-1.93804
z	-4.25929	4.58800	0.32871
μ [Debye]			5.04665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2359971	Eh
Final Single Point Energy	-1406.32140812
Nuclear Repulsion	1833.70789042	Eh
Zero point vibrational energy	0.3106187	Eh
Dispersion correction	-0.080418922	Eh


Total enthalpy	-1405.98657789	Eh
Final Gibbs free energy	-1406.05293502	Eh

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