/GSH GSH-H_ct_225_OptFreq

Title:	/GSH GSH-H_ct_225_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302913
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_225_OptFreq
N	-0.532436	-1.239541	-2.417057
H	-0.059243	-0.356111	-2.334857
C	-0.497237	-1.931334	-3.672344
H	-1.362877	-2.594048	-3.737131
C	0.772452	-2.757350	-3.860770
O	1.739117	-2.684568	-3.147226
C	-0.907741	-1.912844	-1.302036
C	-0.831548	-1.155415	0.031741
O	-1.316986	-3.056370	-1.322306
N	0.011114	0.025475	0.023322
H	-0.450047	-1.886225	0.747441
C	-2.247061	-0.789248	0.484193
H	-0.448225	0.925783	0.049899
H	-2.849600	-1.695107	0.483362
H	-2.205282	-0.383789	1.493896
O	0.782556	-3.567613	-4.923616
H	-0.070223	-3.577314	-5.371901
H	-0.553626	-1.211324	-4.492079
S	-2.964205	0.454338	-0.634977
H	-3.820170	0.978113	0.247238
C	1.362378	0.047288	0.023075
O	1.999131	1.089436	0.071029
C	2.074124	-1.295836	-0.065320
H	2.010530	-1.779146	0.913017
H	1.590521	-1.957887	-0.783602
C	3.542262	-1.106347	-0.427893
H	4.075245	-2.041135	-0.229935
H	3.967338	-0.315451	0.194681
C	3.755842	-0.766305	-1.906449
H	3.397229	-1.574280	-2.543265
N	5.248709	-0.625218	-2.128971
H	5.588064	0.212984	-1.650715
H	5.739553	-1.441088	-1.761776
C	3.085349	0.525814	-2.365688
O	1.978897	0.571196	-2.814106
O	3.914921	1.572711	-2.240949
H	3.425875	2.388127	-2.421658
H	5.478458	-0.529014	-3.118652

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	1.433723
N1	C7	1.355530
N1	H2	1.005543
C3	C5	1.526407
C3	H18	1.092502
C3	H4	1.092117
C5	O16	1.336514
C5	O6	1.203696
C7	C8	1.535730
C7	O9	1.214720
C8	C12	1.530512
C8	N10	1.450742
C8	H11	1.091720
N10	C21	1.351440
N10	H13	1.011065
C12	S19	1.820259
C12	H15	1.088872
C12	H14	1.087950
O16	H17	0.963476
S19	H20	1.336159
C21	C23	1.522622
C21	O22	1.222222
C23	C26	1.524072
C23	H24	1.093058
C23	H25	1.090006
C26	C29	1.532114
C26	H27	1.094115
C26	H28	1.092614
C29	C34	1.526445
C29	N31	1.515940
C29	H30	1.089478
N31	H32	1.022973
N31	H38	1.020543
N31	H33	1.020492
C34	O36	1.341545
C34	O35	1.194728
O36	H37	0.967846

Total SCF energy

	Value	Units
Total Energy	-1406.22143479	Eh
Nuclear Repulsion	1917.81922737	Eh
Electronic Energy	-3324.04066216	Eh
One Electron Energy	-5721.03991253	Eh
Two Electron Energy	2396.99925038	Eh
Potential Energy	-2806.86659423	Eh
Kinetic Energy	1400.64515944	Eh
Virial Ratio	2.00398122
Dispersion correction	-0.082922899	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.84661	-3.03817	4.80844
y	-1.64930	2.30756	0.65826
z	4.20834	-5.07480	-0.86647
μ [Debye]			12.53114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22143479	Eh
Final Single Point Energy	-1406.31000884
Nuclear Repulsion	1917.81922737	Eh
Zero point vibrational energy	0.31046222	Eh
Dispersion correction	-0.082922899	Eh


Total enthalpy	-1405.97381664	Eh
Final Gibbs free energy	-1406.03989969	Eh

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