/GSH GSH-H_tt_046_OptFreq

Title:	/GSH GSH-H_tt_046_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302432
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_046_OptFreq
N	-2.581240	1.962410	1.394475
H	-2.109661	2.849894	1.361518
C	-3.762262	1.837655	2.245866
H	-4.175705	2.827967	2.414466
C	-3.427694	1.225048	3.612098
O	-3.536454	1.836548	4.633545
C	-2.054764	0.913589	0.749777
C	-0.877967	1.192239	-0.185298
O	-2.495247	-0.228812	0.842207
N	-0.056784	-0.002746	-0.188764
H	-0.268000	2.020852	0.173811
C	-1.426472	1.501561	-1.588232
H	-0.563518	-0.875275	-0.148467
H	-2.074922	0.683009	-1.906831
H	-2.035324	2.404894	-1.555441
O	-2.992490	-0.042300	3.576824
H	-2.973436	-0.369770	2.661550
H	-4.500339	1.220421	1.730046
S	-0.162051	1.643081	-2.866509
H	0.392954	2.776961	-2.422435
C	1.269952	0.008870	-0.173551
O	1.917748	1.071072	-0.133928
C	1.959683	-1.341626	-0.177291
H	2.209321	-1.584912	0.860556
H	1.258855	-2.106122	-0.513602
C	3.214240	-1.401333	-1.061519
H	3.031627	-0.899294	-2.016144
H	3.417399	-2.447850	-1.290052
C	4.495784	-0.843438	-0.428756
H	4.651181	-1.287290	0.555354
N	4.435452	0.639030	-0.282645
H	4.860292	1.051795	-1.119339
H	3.389280	0.935716	-0.185579
C	5.702103	-1.142737	-1.315566
O	6.261161	-0.285826	-1.946871
O	6.011451	-2.432074	-1.308016
H	6.763071	-2.584087	-1.899677
H	4.976076	0.963851	0.515251

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	1.461247
N1	C7	1.338969
N1	H2	1.005535
C3	C5	1.534214
C3	H18	1.091699
C3	H4	1.086314
C5	O16	1.340454
C5	O6	1.195456
C7	C8	1.528680
C7	O9	1.227863
C8	C12	1.537778
C8	N10	1.449946
C8	H11	1.089779
N10	C21	1.326874
N10	H13	1.009807
C12	S19	1.803547
C12	H14	1.091797
C12	H15	1.089856
O16	H17	0.972279
S19	H20	1.338251
C21	C23	1.516437
C21	O22	1.244782
C23	C26	1.536013
C23	H24	1.094821
C23	H25	1.090284
C26	C29	1.534272
C26	H27	1.093938
C26	H28	1.090275
C29	C34	1.526832
C29	N31	1.490872
C29	H30	1.090699
N31	H33	1.091751
N31	H32	1.025144
N31	H38	1.017065
C34	O36	1.325950
C34	O35	1.202243
O36	H37	0.968557

Total SCF energy

	Value	Units
Total Energy	-1406.24775818	Eh
Nuclear Repulsion	1745.65222669	Eh
Electronic Energy	-3151.89998486	Eh
One Electron Energy	-5375.24187620	Eh
Two Electron Energy	2223.34189134	Eh
Potential Energy	-2806.88747886	Eh
Kinetic Energy	1400.63972068	Eh
Virial Ratio	2.00400391
Dispersion correction	-0.076004040	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.42245	-1.17256	4.24989
y	-1.22585	0.68750	-0.53834
z	-4.03569	2.10477	-1.93092
μ [Debye]			11.94371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24775818	Eh
Final Single Point Energy	-1406.32888181
Nuclear Repulsion	1745.65222669	Eh
Zero point vibrational energy	0.30998939	Eh
Dispersion correction	-0.076004040	Eh


Total enthalpy	-1405.99528806	Eh
Final Gibbs free energy	-1406.06163958	Eh

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