/GSH GSH-H_cc_051_OptFreq

Title:	/GSH GSH-H_cc_051_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303454
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_cc_051_OptFreq
N	-1.845642	-0.091909	2.197750
H	-2.671485	0.055777	2.757695
C	-0.581237	-0.063183	2.892032
H	-0.767708	-0.161352	3.964787
C	0.266177	1.183498	2.736647
O	1.431714	1.209003	3.071879
C	-2.151542	-0.725074	1.022380
C	-1.083640	-0.961973	-0.065404
O	-3.283390	-1.070917	0.769045
N	0.018232	0.002269	0.014247
H	-1.626157	-0.717909	-0.982990
C	-0.786785	-2.454686	-0.160700
H	-0.320531	0.955827	-0.024397
H	-1.733784	-2.933274	-0.401451
H	-0.113126	-2.669779	-0.987928
O	-0.373668	2.232139	2.235247
H	0.239328	2.979787	2.199544
H	0.038325	-0.915875	2.621329
S	-0.125605	-3.246102	1.332275
H	-1.304662	-3.525547	1.898464
C	1.360804	-0.001376	-0.014205
O	1.934379	1.102539	-0.033101
C	2.204891	-1.254267	0.017458
H	2.898128	-1.177806	-0.822097
H	1.624539	-2.152039	-0.145014
C	2.984670	-1.426398	1.334629
H	3.347205	-2.453345	1.365249
H	2.322923	-1.302321	2.193181
C	4.216955	-0.544032	1.536488
H	4.716620	-0.854483	2.457911
N	3.864690	0.898882	1.689610
H	3.234646	1.165250	0.877731
H	3.283344	1.050321	2.520477
C	5.245554	-0.722555	0.421497
O	5.385785	-1.740298	-0.186914
O	5.988271	0.384815	0.253506
H	6.654079	0.214108	-0.427968
H	4.696694	1.483605	1.716887

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	1.442766
N1	C7	1.369660
N1	H2	1.008646
C3	C5	1.515410
C3	H4	1.093257
C3	H18	1.088219
C5	O16	1.326820
C5	O6	1.213057
C7	C8	1.542663
C7	O9	1.210316
C8	C12	1.524925
C8	N10	1.466366
C8	H11	1.093552
N10	C21	1.342878
N10	H13	1.012683
C12	S19	1.814517
C12	H15	1.088296
C12	H14	1.088032
O16	H17	0.967479
S19	H20	1.337473
C21	C23	1.511033
C21	O22	1.244176
C23	C26	1.540332
C23	H24	1.091456
C23	H25	1.081296
C26	C29	1.529001
C26	H28	1.091062
C26	H27	1.089490
C29	C34	1.527446
C29	N31	1.493164
C29	H30	1.093190
N31	H32	1.061628
N31	H33	1.025298
N31	H38	1.017288
C34	O36	1.343919
C34	O35	1.193997
O36	H37	0.967909

Total SCF energy

	Value	Units
Total Energy	-1406.22414878	Eh
Nuclear Repulsion	1929.65400776	Eh
Electronic Energy	-3335.87815654	Eh
One Electron Energy	-5742.16686320	Eh
Two Electron Energy	2406.28870666	Eh
Potential Energy	-2806.88040078	Eh
Kinetic Energy	1400.65625200	Eh
Virial Ratio	2.00397521
Dispersion correction	-0.085793909	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.00198	-0.65082	2.35116
y	-1.69975	3.06789	1.36815
z	1.25924	-0.36076	0.89847
μ [Debye]			7.28172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22414878	Eh
Final Single Point Energy	-1406.31495558
Nuclear Repulsion	1929.65400776	Eh
Zero point vibrational energy	0.31148357	Eh
Dispersion correction	-0.085793909	Eh


Total enthalpy	-1405.98012264	Eh
Final Gibbs free energy	-1406.04522998	Eh

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