/GSH GSH-H_tc_225_OptFreq

Title:	/GSH GSH-H_tc_225_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302624
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_tc_225_OptFreq
N	-1.878545	1.565317	2.382488
H	-2.734580	1.495234	2.912071
C	-0.675553	1.920335	3.096945
H	0.198261	1.791825	2.466461
C	-0.493511	1.058881	4.336194
O	0.534308	0.496138	4.661082
C	-2.003879	1.186595	1.076027
C	-0.775328	1.295233	0.160236
O	-3.048262	0.741350	0.653003
N	-0.024490	0.052258	0.309918
H	-0.116436	2.105961	0.467487
C	-1.213237	1.550396	-1.277425
H	-0.539885	-0.801498	0.450253
H	-0.355340	1.469657	-1.942232
H	-1.962083	0.815886	-1.569446
O	-1.593452	1.000446	5.071755
H	-1.429456	0.451324	5.851868
H	-0.700871	2.962428	3.436162
S	-1.990803	3.172452	-1.450974
H	-0.855682	3.877172	-1.529939
C	1.306846	-0.004435	0.082276
O	1.967816	0.964785	-0.256149
C	1.942583	-1.366615	0.324938
H	1.539037	-1.794171	1.244720
H	1.653938	-2.039452	-0.486397
C	3.468346	-1.304565	0.377774
H	3.857430	-1.090736	-0.620104
H	3.836172	-2.289645	0.683403
C	4.041897	-0.242163	1.327268
H	3.933628	0.746204	0.887827
N	5.503083	-0.536897	1.563713
H	5.909304	-1.108829	0.824980
H	6.056122	0.314067	1.657327
C	3.429313	-0.273312	2.729651
O	4.013303	-0.817525	3.639853
O	2.273862	0.327185	2.762388
H	1.784709	0.306850	3.635108
H	5.530340	-1.036461	2.472617

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	1.443494
N1	C7	1.366009
N1	H2	1.009042
C3	C5	1.520191
C3	H18	1.096206
C3	H4	1.085162
C5	O16	1.324513
C5	O6	1.215995
C7	C8	1.536168
C7	O9	1.211581
C8	C12	1.524382
C8	N10	1.459846
C8	H11	1.088954
N10	C21	1.351847
N10	H13	1.007087
C12	S19	1.807151
C12	H15	1.088830
C12	H14	1.088336
O16	H17	0.967991
S19	H20	1.338419
C21	C23	1.522689
C21	O22	1.220983
C23	C26	1.527938
C23	H25	1.092836
C23	H24	1.091628
C26	C29	1.535968
C26	H28	1.095029
C26	H27	1.092186
C29	C34	1.530656
C29	N31	1.509251
C29	H30	1.087060
N31	H38	1.037504
N31	H33	1.019194
N31	H32	1.018748
C34	O36	1.302588
C34	O35	1.210653
O36	H37	1.000662

Total SCF energy

	Value	Units
Total Energy	-1406.22745316	Eh
Nuclear Repulsion	1852.10270921	Eh
Electronic Energy	-3258.33016238	Eh
One Electron Energy	-5589.13063801	Eh
Two Electron Energy	2330.80047563	Eh
Potential Energy	-2806.84887592	Eh
Kinetic Energy	1400.62142276	Eh
Virial Ratio	2.00400253
Dispersion correction	-0.078801362	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	13.86137	-7.99138	5.86999
y	-5.93488	3.95414	-1.98073
z	-4.64901	5.77512	1.12611
μ [Debye]			16.00490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22745316	Eh
Final Single Point Energy	-1406.31167815
Nuclear Repulsion	1852.10270921	Eh
Zero point vibrational energy	0.31013312	Eh
Dispersion correction	-0.078801362	Eh


Total enthalpy	-1405.97691539	Eh
Final Gibbs free energy	-1406.04302339	Eh

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