/GSH GSH-H_tc_315_OptFreq

Title:	/GSH GSH-H_tc_315_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302538
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_315_OptFreq
N	0.117815	3.594893	0.021462
H	0.106235	4.300573	0.745777
C	1.275170	3.713187	-0.854691
H	1.435375	4.780172	-1.034396
C	1.092607	3.085685	-2.223320
O	1.943630	2.398629	-2.749453
C	-0.388859	2.408807	0.535209
C	-0.669383	1.254406	-0.440278
O	-0.778549	2.337260	1.675267
N	0.034593	0.031468	-0.067780
H	-0.374172	1.514671	-1.452784
C	-2.177336	1.006994	-0.450326
H	-0.467746	-0.839721	-0.107686
H	-2.409214	0.183006	-1.127979
H	-2.523185	0.749522	0.549344
O	-0.040622	3.340313	-2.859262
H	-0.681224	3.772641	-2.272260
H	2.176789	3.294675	-0.416708
S	-3.095037	2.435761	-1.072509
H	-3.123723	3.112973	0.081166
C	1.377592	0.033829	0.001403
O	2.009036	1.081862	0.059631
C	2.087133	-1.304441	-0.103703
H	1.786423	-1.949805	0.724885
H	1.725477	-1.810788	-1.005252
C	3.617751	-1.197703	-0.112062
H	4.017873	-2.170130	-0.409605
H	3.956608	-1.015752	0.909608
C	4.246291	-0.090113	-0.985391
H	4.242340	0.848072	-0.436385
N	3.526752	0.176986	-2.270837
H	2.887733	-0.573945	-2.520910
H	2.985730	1.068607	-2.264719
C	5.686805	-0.424452	-1.397393
O	6.012182	-0.424231	-2.553318
O	6.546848	-0.701991	-0.425798
H	6.160185	-0.633931	0.453694
H	4.256234	0.209738	-3.001938

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	1.456402
N1	C7	1.388328
N1	H2	1.011311
C3	C5	1.516652
C3	H4	1.093808
C3	H18	1.086231
C5	O16	1.324185
C5	O6	1.213714
C7	C8	1.537176
C7	O9	1.206942
C8	C12	1.528148
C8	N10	1.459423
C8	H11	1.086304
N10	C21	1.344782
N10	H13	1.006433
C12	S19	1.808497
C12	H14	1.091759
C12	H15	1.088689
O16	H17	0.970489
S19	H20	1.338060
C21	C23	1.518375
C21	O22	1.224943
C23	C26	1.534358
C23	H25	1.095433
C23	H24	1.092465
C26	C29	1.544190
C26	H27	1.092815
C26	H28	1.091668
C29	C34	1.535125
C29	N31	1.497147
C29	H30	1.087021
N31	H33	1.042943
N31	H38	1.033308
N31	H32	1.017241
C34	O36	1.326913
C34	O35	1.200847
O36	H37	0.963144

Total SCF energy

	Value	Units
Total Energy	-1406.21093574	Eh
Nuclear Repulsion	1885.18302338	Eh
Electronic Energy	-3291.39395912	Eh
One Electron Energy	-5653.21841188	Eh
Two Electron Energy	2361.82445277	Eh
Potential Energy	-2806.84740390	Eh
Kinetic Energy	1400.63646816	Eh
Virial Ratio	2.00397995
Dispersion correction	-0.082814910	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.57218	-0.40157	1.17062
y	-6.73567	5.06644	-1.66923
z	2.50153	-2.22697	0.27456
μ [Debye]			5.22897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21093574	Eh
Final Single Point Energy	-1406.29966485
Nuclear Repulsion	1885.18302338	Eh
Zero point vibrational energy	0.31087056	Eh
Dispersion correction	-0.082814910	Eh


Total enthalpy	-1405.96434536	Eh
Final Gibbs free energy	-1406.02977887	Eh

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