/GSH GSH-H_ct_129_OptFreq

Title:	/GSH GSH-H_ct_129_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303004
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_129_OptFreq
N	-1.737671	-0.642227	-0.047155
H	-2.610720	-1.063508	0.217771
C	-1.520888	-0.294697	-1.441969
H	-0.939224	-1.063063	-1.949403
C	-0.777784	1.018553	-1.608091
O	0.197698	1.154647	-2.310106
C	-0.704876	-0.607319	0.816090
C	-0.928501	-1.223349	2.210241
O	0.374570	-0.129289	0.502316
N	0.323364	-1.205052	2.935874
H	-1.270511	-2.253789	2.078344
C	-2.004852	-0.468242	2.998367
H	0.472115	-0.359366	3.475291
H	-2.961869	-0.520508	2.481195
H	-2.134989	-0.949257	3.968202
O	-1.352893	2.025458	-0.955231
H	-0.842480	2.828736	-1.129213
H	-2.490753	-0.191803	-1.930398
S	-1.582065	1.251809	3.357149
H	-1.600272	1.689295	2.090869
C	1.470625	-1.700536	2.423371
O	2.561594	-1.245042	2.782469
C	1.388199	-2.878564	1.471834
H	1.158519	-3.751462	2.091153
H	0.563030	-2.771617	0.772933
C	2.676411	-3.168741	0.697297
H	2.504192	-4.059365	0.093201
H	3.486707	-3.407944	1.389391
C	3.169935	-2.081134	-0.260006
H	3.950035	-2.503974	-0.897049
N	3.794261	-0.931451	0.488498
H	3.412003	-0.939224	1.479465
H	4.806540	-1.015605	0.528988
C	2.093268	-1.558405	-1.216944
O	1.168401	-2.238066	-1.567236
O	2.360171	-0.322974	-1.618514
H	1.585152	0.084459	-2.073901
H	3.554109	-0.053738	0.023007

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	1.453712
N1	C7	1.346505
N1	H2	1.004927
C3	C5	1.518033
C3	H18	1.090774
C3	H4	1.089132
C5	O16	1.330727
C5	O6	1.209509
C7	C8	1.540506
C7	O9	1.221544
C8	C12	1.532926
C8	N10	1.447081
C8	H11	1.093698
N10	C21	1.350693
N10	H13	1.014043
C12	S19	1.807221
C12	H15	1.090363
C12	H14	1.089073
O16	H17	0.967495
S19	H20	1.339847
C21	C23	1.516564
C21	O22	1.235573
C23	C26	1.530882
C23	H24	1.094651
C23	H25	1.086648
C26	C29	1.530648
C26	H28	1.092150
C26	H27	1.089864
C29	C34	1.532380
C29	N31	1.507253
C29	H30	1.092325
N31	H32	1.062166
N31	H38	1.022123
N31	H33	1.016578
C34	O36	1.326192
C34	O35	1.200009
O36	H37	0.986931

Total SCF energy

	Value	Units
Total Energy	-1406.25537621	Eh
Nuclear Repulsion	1979.52663182	Eh
Electronic Energy	-3385.78200803	Eh
One Electron Energy	-5842.67381315	Eh
Two Electron Energy	2456.89180512	Eh
Potential Energy	-2807.75852816	Eh
Kinetic Energy	1401.50315195	Eh
Virial Ratio	2.00339081
Dispersion correction	-0.085665112	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.60127	-1.67179	0.92948
y	-8.81950	7.78084	-1.03866
z	1.33225	-1.58060	-0.24836
μ [Debye]			3.59863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25537621	Eh
Final Single Point Energy	-1406.34103344
Nuclear Repulsion	1979.52663182	Eh
Zero point vibrational energy	0.31136634	Eh
Dispersion correction	-0.085665112	Eh


Total enthalpy	-1406.00832587	Eh
Final Gibbs free energy	-1406.07569799	Eh

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