/GSH GSH-H_ct_169_OptFreq

Title:	/GSH GSH-H_ct_169_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302965
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_169_OptFreq
N	-0.950563	-0.870814	-2.562735
H	-0.800039	0.107437	-2.385839
C	-1.159821	-1.303942	-3.939740
H	-1.988244	-2.016433	-3.966547
C	0.072315	-1.959255	-4.560526
O	0.581858	-1.604935	-5.576074
C	-0.957410	-1.731093	-1.533059
C	-0.878126	-1.156212	-0.114542
O	-1.036100	-2.947702	-1.689048
N	-0.025449	0.013919	-0.014930
H	-0.474864	-1.964500	0.495639
C	-2.280121	-0.840397	0.426874
H	-0.477925	0.920088	-0.029183
H	-2.923581	-1.708024	0.292198
H	-2.203467	-0.649541	1.497744
O	0.571609	-3.005443	-3.848603
H	-0.026283	-3.227576	-3.099619
H	-1.414184	-0.439704	-4.546778
S	-3.053688	0.639337	-0.267858
H	-3.421086	0.110024	-1.440076
C	1.316330	0.022783	-0.029073
O	1.931420	1.095959	-0.041240
C	2.030775	-1.315115	0.003575
H	1.841930	-1.756567	0.986626
H	1.575262	-1.999974	-0.714444
C	3.546085	-1.251063	-0.214947
H	3.934484	-2.265834	-0.133328
H	4.022091	-0.664583	0.573867
C	3.989593	-0.703173	-1.583405
H	4.988187	-1.061090	-1.831089
N	4.004195	0.795228	-1.573802
H	3.769582	1.153167	-2.501524
H	3.231217	1.103426	-0.904777
C	2.999015	-1.126279	-2.660755
O	2.238928	-0.330686	-3.158536
O	3.046119	-2.420481	-2.878453
H	2.285140	-2.701383	-3.440459
H	4.901443	1.165624	-1.271991

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	1.458606
N1	C7	1.341775
N1	H2	1.005448
C3	C5	1.527406
C3	H4	1.092999
C3	H18	1.086325
C5	O16	1.360382
C5	O6	1.190174
C7	C8	1.532633
C7	O9	1.229090
C8	C12	1.535728
C8	N10	1.451271
C8	H11	1.090078
N10	C21	1.341883
N10	H13	1.012956
C12	S19	1.808500
C12	H15	1.090442
C12	H14	1.088556
O16	H17	0.983766
S19	H20	1.337628
C21	C23	1.517059
C21	O22	1.237009
C23	C26	1.532325
C23	H24	1.094044
C23	H25	1.091822
C26	C29	1.539338
C26	H28	1.092139
C26	H27	1.089622
C29	C34	1.523465
C29	N31	1.498503
C29	H30	1.089331
N31	H33	1.067743
N31	H32	1.021681
N31	H38	1.016532
C34	O36	1.313229
C34	O35	1.207678
O36	H37	0.986836

Total SCF energy

	Value	Units
Total Energy	-1406.24599499	Eh
Nuclear Repulsion	1950.42727048	Eh
Electronic Energy	-3356.67326547	Eh
One Electron Energy	-5783.51946687	Eh
Two Electron Energy	2426.84620139	Eh
Potential Energy	-2806.88599185	Eh
Kinetic Energy	1400.63999686	Eh
Virial Ratio	2.00400245
Dispersion correction	-0.084941510	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.92285	-3.43726	2.48559
y	0.35260	0.94698	1.29958
z	8.13221	-6.14718	1.98503
μ [Debye]			8.73410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24599499	Eh
Final Single Point Energy	-1406.33694194
Nuclear Repulsion	1950.42727048	Eh
Zero point vibrational energy	0.31123429	Eh
Dispersion correction	-0.084941510	Eh


Total enthalpy	-1406.0026079	Eh
Final Gibbs free energy	-1406.06649674	Eh

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