/GSH GSH-H_tc_289_OptFreq

Title:	/GSH GSH-H_tc_289_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302564
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_tc_289_OptFreq
N	-1.020220	2.238949	-2.341058
H	-0.544018	2.329747	-3.225448
C	-2.456264	2.107970	-2.391355
H	-2.945922	2.631961	-1.566566
C	-2.918514	0.655944	-2.358155
O	-2.229518	-0.275017	-2.025861
C	-0.223287	1.728153	-1.362109
C	-0.846295	1.486199	0.024425
O	0.961546	1.513841	-1.545748
N	-0.324376	0.211231	0.497921
H	-1.924754	1.365599	-0.031736
C	-0.564164	2.700897	0.910070
H	-0.677439	-0.552964	-0.059463
H	0.499002	2.914117	0.948684
H	-1.063669	3.560407	0.457940
O	-4.200796	0.551810	-2.711041
H	-4.465835	-0.375501	-2.640992
H	-2.825049	2.574973	-3.303666
S	-1.233419	2.555205	2.576575
H	-0.282140	1.732893	3.031498
C	0.939300	0.046077	0.958999
O	1.554468	0.865459	1.623065
C	1.583393	-1.286453	0.613635
H	1.069184	-2.086963	1.151394
H	1.450725	-1.478849	-0.454249
C	3.060353	-1.300131	0.986540
H	3.452998	-2.292370	0.739045
H	3.186464	-1.149671	2.059974
C	3.899265	-0.250219	0.244407
H	3.578833	-0.099069	-0.786176
N	5.333045	-0.754269	0.230304
H	5.685164	-0.646206	1.190911
H	5.391170	-1.731424	-0.052914
C	4.053191	1.079880	0.996892
O	4.674257	1.097804	2.029635
O	3.616473	2.125598	0.324288
H	3.716668	2.914401	0.876658
H	5.929395	-0.197440	-0.382984

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	1.442882
N1	C7	1.361747
N1	H2	1.008543
C3	C5	1.524191
C3	H4	1.092981
C3	H18	1.089222
C5	O16	1.334024
C5	O6	1.204916
C7	C8	1.539207
C7	O9	1.217983
C8	C12	1.529528
C8	N10	1.456757
C8	H11	1.086633
N10	C21	1.355266
N10	H13	1.009616
C12	S19	1.801768
C12	H15	1.092101
C12	H14	1.085023
O16	H17	0.966984
S19	H20	1.337192
C21	C23	1.519792
C21	O22	1.220984
C23	C26	1.523370
C23	H25	1.093157
C23	H24	1.092892
C26	C29	1.535204
C26	H27	1.095428
C26	H28	1.091239
C29	C34	1.535933
C29	N31	1.519865
C29	H30	1.089782
N31	H32	1.028801
N31	H38	1.020693
N31	H33	1.019030
C34	O36	1.317818
C34	O35	1.205240
O36	H37	0.968174

Total SCF energy

	Value	Units
Total Energy	-1406.21887106	Eh
Nuclear Repulsion	1861.76113636	Eh
Electronic Energy	-3267.98000742	Eh
One Electron Energy	-5609.85521001	Eh
Two Electron Energy	2341.87520259	Eh
Potential Energy	-2807.68796072	Eh
Kinetic Energy	1401.46908966	Eh
Virial Ratio	2.00338914
Dispersion correction	-0.080096199	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.03436	-3.91835	4.11601
y	-7.26207	4.58938	-2.67269
z	-2.28807	0.41578	-1.87228
μ [Debye]			13.35115

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21887106	Eh
Final Single Point Energy	-1406.29909117
Nuclear Repulsion	1861.76113636	Eh
Zero point vibrational energy	0.31096644	Eh
Dispersion correction	-0.080096199	Eh


Total enthalpy	-1405.96668989	Eh
Final Gibbs free energy	-1406.03383776	Eh

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