/GSH GSH-H_ct_206_OptFreq

Title:	/GSH GSH-H_ct_206_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302931
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_ct_206_OptFreq
N	-0.986255	-2.884185	2.142578
H	-1.737357	-3.263053	1.595800
C	-0.534084	-3.613623	3.306394
H	-0.331238	-2.926292	4.126799
C	0.724768	-4.444225	3.107728
O	1.279998	-5.001621	4.007890
C	-0.310714	-1.802779	1.713148
C	-0.854845	-1.118479	0.440846
O	0.655491	-1.359211	2.312622
N	0.018528	-0.019075	0.067110
H	-1.797692	-0.649751	0.731995
C	-1.181459	-2.069759	-0.719514
H	-0.372253	0.908427	0.135938
H	-0.312492	-2.637841	-1.046146
H	-1.929806	-2.797041	-0.403048
O	1.137477	-4.514934	1.821064
H	1.900783	-5.108875	1.818640
H	-1.321209	-4.293918	3.631250
S	-1.949115	-1.227247	-2.119607
H	-0.871660	-0.531433	-2.498004
C	1.358399	-0.013789	0.011943
O	1.955331	1.076550	0.003240
C	2.142262	-1.297105	-0.173940
H	1.485915	-2.157376	-0.260472
H	2.621296	-1.170896	-1.148707
C	3.207490	-1.629263	0.898761
H	4.092256	-2.045270	0.408928
H	2.818477	-2.407716	1.549086
C	3.632267	-0.510311	1.837209
H	2.752207	-0.118322	2.353069
N	4.226926	0.643288	1.089689
H	5.018215	0.355228	0.517806
H	3.416546	0.998471	0.476293
C	4.586708	-1.024252	2.910325
O	4.559171	-2.132800	3.349751
O	5.433054	-0.056417	3.313430
H	5.984724	-0.407057	4.027135
H	4.550599	1.367928	1.727836

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	1.446031
N1	C7	1.345438
N1	H2	1.003325
C3	C5	1.521209
C3	H18	1.089908
C3	H4	1.089328
C5	O16	1.353083
C5	O6	1.195518
C7	C8	1.543728
C7	O9	1.220522
C8	C12	1.535593
C8	N10	1.452979
C8	H11	1.092444
N10	C21	1.341017
N10	H13	1.008815
C12	S19	1.805376
C12	H15	1.090465
C12	H14	1.088352
O16	H17	0.967165
S19	H20	1.337255
C21	C23	1.515221
C21	O22	1.243078
C23	C26	1.547814
C23	H25	1.093423
C23	H24	1.085516
C26	C29	1.520912
C26	H27	1.093531
C26	H28	1.086390
C29	C34	1.525343
C29	N31	1.497730
C29	H30	1.092828
N31	H33	1.076627
N31	H38	1.018381
N31	H32	1.017923
C34	O36	1.347405
C34	O35	1.192783
O36	H37	0.967814

Total SCF energy

	Value	Units
Total Energy	-1406.23342586	Eh
Nuclear Repulsion	1870.36990027	Eh
Electronic Energy	-3276.60332613	Eh
One Electron Energy	-5624.71897882	Eh
Two Electron Energy	2348.11565269	Eh
Potential Energy	-2806.88356917	Eh
Kinetic Energy	1400.65014331	Eh
Virial Ratio	2.00398621
Dispersion correction	-0.080803556	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.48412	-0.75943	1.72469
y	2.15273	-0.51154	1.64118
z	-4.68718	3.87631	-0.81087
μ [Debye]			6.39278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23342586	Eh
Final Single Point Energy	-1406.31924706
Nuclear Repulsion	1870.36990027	Eh
Zero point vibrational energy	0.31016858	Eh
Dispersion correction	-0.080803556	Eh


Total enthalpy	-1405.98504217	Eh
Final Gibbs free energy	-1406.05102782	Eh

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