/GSH GSH-H_ct_299_OptFreq

Title:	/GSH GSH-H_ct_299_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302844
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_299_OptFreq
N	-1.258793	-1.112165	-2.327939
H	-1.302384	-0.113887	-2.214222
C	-1.572669	-1.694691	-3.606366
H	-2.347896	-2.457740	-3.485687
C	-0.385357	-2.348115	-4.302108
O	0.757281	-2.241014	-3.935214
C	-0.918936	-1.872995	-1.267354
C	-0.858446	-1.160554	0.090401
O	-0.702476	-3.076752	-1.373814
N	0.036634	-0.021258	0.061697
H	-0.524713	-1.913728	0.806296
C	-2.267128	-0.724902	0.497313
H	-0.339493	0.876130	0.334677
H	-2.649623	0.025785	-0.196339
H	-2.923560	-1.594338	0.468758
O	-0.676968	-3.080975	-5.374038
H	-1.621805	-3.103475	-5.564016
H	-1.969415	-0.917434	-4.262394
S	-2.190536	-0.041470	2.175738
H	-3.484773	0.283817	2.259328
C	1.410704	-0.083578	0.123648
O	2.081789	0.915760	0.232928
C	2.065046	-1.450874	-0.009898
H	2.808612	-1.515640	0.785131
H	1.355665	-2.265244	0.137358
C	2.753546	-1.545380	-1.376412
H	3.639998	-0.912799	-1.375953
H	2.099788	-1.180346	-2.170489
C	3.172954	-2.966409	-1.742130
H	3.808009	-2.943797	-2.630096
N	1.988461	-3.819930	-2.080428
H	1.156244	-3.602459	-1.510981
H	1.693943	-3.635463	-3.045379
C	3.933754	-3.707507	-0.650067
O	3.617037	-4.805198	-0.272795
O	4.968401	-3.004013	-0.210985
H	5.443404	-3.520520	0.456290
H	2.223862	-4.802732	-1.923326

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	1.439524
N1	C7	1.348779
N1	H2	1.005679
C3	C5	1.523394
C3	H4	1.094433
C3	H18	1.091746
C5	O16	1.330847
C5	O6	1.204867
C7	C8	1.534513
C7	O9	1.227689
C8	C12	1.529626
C8	N10	1.449133
C8	H11	1.091400
N10	C21	1.376877
N10	H13	1.010591
C12	S19	1.813851
C12	H14	1.091323
C12	H15	1.089788
O16	H17	0.964010
S19	H20	1.337104
C21	C23	1.521676
C21	O22	1.208707
C23	C26	1.533077
C23	H24	1.090484
C23	H25	1.090002
C26	C29	1.526098
C26	H28	1.091425
C26	H27	1.089016
C29	C34	1.523366
C29	N31	1.498655
C29	H30	1.091920
N31	H32	1.031576
N31	H33	1.025621
N31	H38	1.022739
C34	O36	1.325968
C34	O35	1.203150
O36	H37	0.968330

Total SCF energy

	Value	Units
Total Energy	-1406.23500083	Eh
Nuclear Repulsion	1860.18424109	Eh
Electronic Energy	-3266.41924192	Eh
One Electron Energy	-5603.39747886	Eh
Two Electron Energy	2336.97823694	Eh
Potential Energy	-2806.88885063	Eh
Kinetic Energy	1400.65384981	Eh
Virial Ratio	2.00398468
Dispersion correction	-0.081269583	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.96135	2.78806	-1.17329
y	-0.68984	-0.67917	-1.36901
z	-3.44022	1.15492	-2.28530
μ [Debye]			7.39894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23500083	Eh
Final Single Point Energy	-1406.32205206
Nuclear Repulsion	1860.18424109	Eh
Zero point vibrational energy	0.31038649	Eh
Dispersion correction	-0.081269583	Eh


Total enthalpy	-1405.98554821	Eh
Final Gibbs free energy	-1406.05211981	Eh

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