/GSH GSH-H_tt_027_OptFreq

Title:	/GSH GSH-H_tt_027_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302451
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_tt_027_OptFreq
N	0.016988	3.272725	1.441141
H	-0.379992	3.727166	0.636526
C	0.695247	4.053599	2.461989
H	0.677702	5.104090	2.169986
C	2.151345	3.629184	2.658715
O	2.697926	3.668057	3.719462
C	-0.044134	1.935871	1.555698
C	-0.740884	1.164895	0.429708
O	0.434845	1.351751	2.523765
N	0.040702	-0.022508	0.153084
H	-0.799773	1.792606	-0.464742
C	-2.144442	0.778317	0.898048
H	-0.433861	-0.911234	0.140940
H	-2.066480	0.209670	1.824715
H	-2.717875	1.685196	1.087885
O	2.819389	3.211767	1.560373
H	2.237701	3.051680	0.803984
H	0.205565	3.950161	3.428740
S	-2.945830	-0.221006	-0.388086
H	-3.937888	-0.685448	0.378416
C	1.369325	0.061565	-0.029557
O	1.943644	1.148539	-0.067646
C	2.143802	-1.236023	-0.119674
H	1.543840	-2.071975	0.246741
H	2.350703	-1.425172	-1.175820
C	3.476350	-1.158410	0.631105
H	4.099855	-0.370468	0.202677
H	4.004467	-2.099780	0.486175
C	3.350583	-0.938046	2.143667
H	2.539333	-1.549007	2.548273
N	3.068517	0.481932	2.517261
H	3.583413	0.702011	3.379026
H	3.380454	1.144156	1.801294
C	4.614075	-1.322145	2.916805
O	5.133156	-0.583128	3.709551
O	5.018031	-2.553215	2.629532
H	5.796759	-2.760883	3.166210
H	2.060462	0.683801	2.645413

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	1.453248
N1	C7	1.343145
N1	H2	1.005741
C3	C5	1.529396
C3	H4	1.090461
C3	H18	1.088621
C5	O16	1.351619
C5	O6	1.193920
C7	C8	1.532226
C7	O9	1.227913
C8	C12	1.529300
C8	N10	1.448214
C8	H11	1.094317
N10	C21	1.343750
N10	H13	1.007567
C12	S19	1.815216
C12	H14	1.090023
C12	H15	1.089630
O16	H17	0.967529
S19	H20	1.336941
C21	C23	1.513826
C21	O22	1.229962
C23	C26	1.531462
C23	H25	1.092717
C23	H24	1.092259
C26	C29	1.533695
C26	H27	1.092319
C26	H28	1.089077
C29	C34	1.530257
C29	N31	1.495149
C29	H30	1.093209
N31	H38	1.036026
N31	H32	1.027712
N31	H33	1.023940
C34	O36	1.327117
C34	O35	1.201681
O36	H37	0.968280

Total SCF energy

	Value	Units
Total Energy	-1406.25077022	Eh
Nuclear Repulsion	1895.46838871	Eh
Electronic Energy	-3301.71915893	Eh
One Electron Energy	-5674.53409093	Eh
Two Electron Energy	2372.81493200	Eh
Potential Energy	-2806.91698492	Eh
Kinetic Energy	1400.66621470	Eh
Virial Ratio	2.00398707
Dispersion correction	-0.082628609	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.00901	2.32511	-0.68390
y	-3.48495	2.16106	-1.32389
z	-3.00976	2.27004	-0.73971
μ [Debye]			4.22856

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25077022	Eh
Final Single Point Energy	-1406.3409546
Nuclear Repulsion	1895.46838871	Eh
Zero point vibrational energy	0.31090579	Eh
Dispersion correction	-0.082628609	Eh


Total enthalpy	-1406.00355596	Eh
Final Gibbs free energy	-1406.06884661	Eh

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