/GSH GSH-H_tt_127_OptFreq

Title:	/GSH GSH-H_tt_127_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302353
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_tt_127_OptFreq
N	-0.354842	2.522341	2.580419
H	-0.857644	3.245929	2.091983
C	0.324419	2.815121	3.833744
H	0.025888	3.807926	4.168147
C	1.833606	2.778333	3.618483
O	2.587879	2.049234	4.221029
C	-0.134005	1.356909	1.967169
C	-0.675942	1.177188	0.535339
O	0.515914	0.460250	2.513395
N	-0.006465	0.026818	-0.047533
H	-0.410321	2.066341	-0.036873
C	-2.191958	0.970671	0.471104
H	-0.446911	-0.863283	0.125156
H	-2.452986	0.741110	-0.562241
H	-2.499914	0.122984	1.084625
O	2.207781	3.606709	2.652774
H	3.136996	3.433414	2.428318
H	0.071249	2.079185	4.593529
S	-3.165154	2.427954	0.919969
H	-3.302400	2.149581	2.220593
C	1.356190	0.028773	-0.024058
O	1.995600	1.068399	0.001186
C	2.030275	-1.323272	0.074027
H	1.557151	-1.864340	0.899492
H	1.818850	-1.905548	-0.825994
C	3.546651	-1.249683	0.266920
H	4.028510	-0.979495	-0.671099
H	3.896018	-2.253233	0.515864
C	4.091316	-0.272090	1.324638
H	5.044902	-0.668095	1.686448
N	3.225800	-0.111848	2.532597
H	2.221018	0.059573	2.322586
H	3.274535	-0.923178	3.144502
C	4.433486	1.135149	0.841370
O	4.322096	2.106143	1.547556
O	4.998792	1.129775	-0.354047
H	5.246213	2.035884	-0.585228
H	3.502666	0.722003	3.077900

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	1.455314
N1	C7	1.335319
N1	H2	1.007452
C3	C5	1.524905
C3	H4	1.089315
C3	H18	1.087644
C5	O16	1.326200
C5	O6	1.209783
C7	C8	1.541471
C7	O9	1.234810
C8	C12	1.531365
C8	N10	1.453028
C8	H11	1.090217
N10	C21	1.362859
N10	H13	1.008015
C12	S19	1.808940
C12	H15	1.090788
C12	H14	1.090246
O16	H17	0.971521
S19	H20	1.337143
C21	C23	1.513947
C21	O22	1.220780
C23	C26	1.530366
C23	H24	1.094529
C23	H25	1.092604
C26	C29	1.539843
C26	H28	1.091395
C26	H27	1.088609
C29	C34	1.526745
C29	N31	1.494644
C29	H30	1.094099
N31	H32	1.040710
N31	H38	1.034078
N31	H33	1.017379
C34	O36	1.322355
C34	O35	1.205793
O36	H37	0.967313

Total SCF energy

	Value	Units
Total Energy	-1406.24941300	Eh
Nuclear Repulsion	1967.62743933	Eh
Electronic Energy	-3373.87685233	Eh
One Electron Energy	-5819.30466390	Eh
Two Electron Energy	2445.42781156	Eh
Potential Energy	-2806.93193439	Eh
Kinetic Energy	1400.68252139	Eh
Virial Ratio	2.00397441
Dispersion correction	-0.084826553	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.49136	0.37875	0.87011
y	-10.42143	8.40842	-2.01301
z	-0.54708	0.54622	-0.00086
μ [Debye]			5.57419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.249413	Eh
Final Single Point Energy	-1406.34134141
Nuclear Repulsion	1967.62743933	Eh
Zero point vibrational energy	0.31174961	Eh
Dispersion correction	-0.084826553	Eh


Total enthalpy	-1406.00533787	Eh
Final Gibbs free energy	-1406.06905484	Eh

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