/GSH GSH-H_tc_214_OptFreq

Title:	/GSH GSH-H_tc_214_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302635
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Single point
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tc_214_OptFreq
N	-0.005478	2.755786	-1.933703
H	-0.296007	3.009697	-2.866228
C	1.138317	3.446627	-1.387616
H	0.874187	4.359027	-0.843537
C	2.153277	3.862566	-2.432538
O	3.178737	4.418160	-2.158731
C	-0.830559	1.827959	-1.373646
C	-0.650839	1.291272	0.068027
O	-1.736596	1.342065	-2.019395
N	0.087634	0.022413	-0.009109
H	-1.668741	0.992839	0.316714
C	-0.196122	2.218840	1.190882
H	-0.474730	-0.791375	-0.197892
H	0.809628	2.596329	1.064305
H	-0.896402	3.053607	1.226604
O	1.805459	3.544033	-3.702910
H	2.460053	3.953431	-4.286487
H	1.678649	2.796225	-0.706050
S	-0.286832	1.276917	2.741999
H	-0.168675	2.325663	3.562359
C	1.408492	-0.127167	-0.047197
O	2.185289	0.838139	0.072292
C	1.902422	-1.546052	-0.247404
H	1.750287	-2.081047	0.693660
H	1.266640	-2.024751	-0.991591
C	3.375691	-1.696106	-0.659239
H	3.492733	-2.696572	-1.074389
H	4.020336	-1.661993	0.223056
C	3.940025	-0.700808	-1.686572
H	4.759412	-1.164130	-2.240056
N	4.495192	0.501376	-0.980003
H	3.678672	0.822482	-0.372645
H	5.297783	0.256751	-0.405120
C	2.909006	-0.250316	-2.720383
O	2.046917	-0.964872	-3.134046
O	3.115234	1.018856	-3.100971
H	2.418424	1.304756	-3.712671
H	4.754316	1.240775	-1.632264

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	1.443516
N1	C7	1.362089
N1	H2	1.009198
C3	C5	1.514929
C3	H4	1.094651
C3	H18	1.086054
C5	O16	1.355096
C5	O6	1.198008
C7	C8	1.548791
C7	O9	1.214079
C8	C12	1.525763
C8	N10	1.470135
C8	H11	1.089510
N10	C21	1.329846
N10	H13	1.007047
C12	S19	1.816979
C12	H15	1.090185
C12	H14	1.081690
O16	H17	0.967813
S19	H20	1.336720
C21	C23	1.515679
C21	O22	1.244792
C23	C26	1.537090
C23	H24	1.093145
C23	H25	1.089581
C26	C29	1.537694
C26	H28	1.093241
C26	H27	1.089486
C29	C34	1.527975
C29	N31	1.500899
C29	H30	1.091974
N31	H32	1.067098
N31	H38	1.019461
N31	H33	1.017096
C34	O36	1.340960
C34	O35	1.193694
O36	H37	0.970289

Total SCF energy

	Value	Units
Total Energy	-1406.22222925	Eh
Nuclear Repulsion	1944.11432480	Eh
Electronic Energy	-3350.33655405	Eh
One Electron Energy	-5771.11334285	Eh
Two Electron Energy	2420.77678879	Eh
Potential Energy	-2807.69911946	Eh
Kinetic Energy	1401.47689021	Eh
Virial Ratio	2.00338596
Dispersion correction	-0.082412063	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.62908	-3.97346	3.65562
y	-4.74434	3.62429	-1.12005
z	4.81068	-4.67874	0.13194
μ [Debye]			9.72400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22222925	Eh
Final Single Point Energy	-1406.30464131
Nuclear Repulsion	1944.1143248	Eh
Zero point vibrational energy	0.31030666	Eh
Dispersion correction	-0.082412063	Eh


Total enthalpy	-1405.97264985	Eh
Final Gibbs free energy	-1406.04152735	Eh

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