/GSH GSH-H_ct_247_OptFreq

Title:	/GSH GSH-H_ct_247_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302893
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_ct_247_OptFreq
N	-0.739024	-3.025651	1.943052
H	-1.067382	-3.581928	1.168790
C	-0.246396	-3.708104	3.128990
H	-0.386563	-3.076892	4.001931
C	1.236936	-4.029207	3.006589
O	2.086699	-3.671774	3.777006
C	-0.417686	-1.742720	1.733307
C	-0.954107	-1.063280	0.462640
O	0.231644	-1.095601	2.553906
N	-0.026976	-0.046675	-0.008476
H	-1.813493	-0.505037	0.849557
C	-1.537136	-1.956291	-0.636498
H	-0.394315	0.892817	-0.030694
H	-2.415100	-2.472658	-0.245323
H	-1.866874	-1.300881	-1.440707
O	1.488851	-4.753336	1.904235
H	2.428721	-4.981170	1.897081
H	-0.802613	-4.636795	3.253987
S	-0.351648	-3.164602	-1.295056
H	-1.167240	-3.672527	-2.224661
C	1.331783	-0.034519	0.082722
O	1.925327	1.036822	0.126595
C	2.114602	-1.336367	0.067476
H	1.566192	-2.174036	0.494505
H	2.247071	-1.581426	-0.989489
C	3.491803	-1.190247	0.711876
H	4.011761	-0.342602	0.262443
H	4.089389	-2.076780	0.503348
C	3.479434	-1.031451	2.232327
H	3.015705	-1.895721	2.713193
N	2.676201	0.163338	2.663906
H	2.720661	0.899045	1.947316
H	1.681744	-0.119631	2.741022
C	4.903058	-0.967742	2.773280
O	5.765664	-1.708286	2.411476
O	5.050849	-0.016914	3.715565
H	5.958423	-0.050823	4.049419
H	3.012659	0.518234	3.557967

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	1.454260
N1	C7	1.339090
N1	H2	1.008338
C3	C5	1.522617
C3	H18	1.089710
C3	H4	1.086325
C5	O16	1.342761
C5	O6	1.201415
C7	C8	1.537524
C7	O9	1.230356
C8	C12	1.531501
C8	N10	1.454307
C8	H11	1.095392
N10	C21	1.361870
N10	H13	1.008998
C12	S19	1.816341
C12	H14	1.091088
C12	H15	1.088596
O16	H17	0.967117
S19	H20	1.336916
C21	C23	1.519160
C21	O22	1.225557
C23	C26	1.527509
C23	H25	1.093059
C23	H24	1.088484
C26	C29	1.528771
C26	H27	1.091260
C26	H28	1.089281
C29	C34	1.524268
C29	N31	1.502985
C29	H30	1.092355
N31	H33	1.036804
N31	H32	1.027980
N31	H38	1.019068
C34	O36	1.346780
C34	O35	1.193062
O36	H37	0.967625

Total SCF energy

	Value	Units
Total Energy	-1406.23680861	Eh
Nuclear Repulsion	1921.27327876	Eh
Electronic Energy	-3327.51008737	Eh
One Electron Energy	-5725.39097505	Eh
Two Electron Energy	2397.88088768	Eh
Potential Energy	-2806.91015744	Eh
Kinetic Energy	1400.67334883	Eh
Virial Ratio	2.00397199
Dispersion correction	-0.084746367	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.63255	4.30399	-1.32856
y	1.38627	-0.99175	0.39452
z	-2.82843	3.21493	0.38650
μ [Debye]			3.65710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23680861	Eh
Final Single Point Energy	-1406.32782654
Nuclear Repulsion	1921.27327876	Eh
Zero point vibrational energy	0.31138531	Eh
Dispersion correction	-0.084746367	Eh


Total enthalpy	-1405.99072156	Eh
Final Gibbs free energy	-1406.05598707	Eh

Report data

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