/GSH GSH-H_cc_108_OptFreq

Title:	/GSH GSH-H_cc_108_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303397
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_108_OptFreq
N	-0.579657	-0.961476	-2.932587
H	-0.250621	-1.495999	-3.722274
C	-1.076380	0.378703	-3.198609
H	-0.957703	0.556136	-4.267883
C	-0.325919	1.482715	-2.465955
O	-0.880510	2.344235	-1.838304
C	-0.590870	-1.656061	-1.794571
C	-0.984521	-1.028278	-0.443696
O	-0.207804	-2.839317	-1.804275
N	-0.083651	0.017100	0.000235
H	-0.942807	-1.879634	0.239700
C	-2.419445	-0.490607	-0.393528
H	-0.465649	0.949868	0.069443
H	-2.701377	-0.346316	0.648701
H	-2.482605	0.487324	-0.870914
O	0.995345	1.371991	-2.610147
H	1.425496	2.042198	-2.057037
H	-2.135724	0.469023	-2.970219
S	-3.617947	-1.540011	-1.238064
H	-3.588529	-2.559762	-0.372319
C	1.285811	-0.007094	0.119045
O	1.900039	1.020888	0.304087
C	1.992145	-1.348138	0.010630
H	1.726470	-1.816782	-0.937097
H	3.056738	-1.123232	-0.029362
C	1.712274	-2.286376	1.194126
H	0.678427	-2.216236	1.543268
H	2.340777	-2.000002	2.037195
C	2.027717	-3.745916	0.855055
H	2.945908	-3.797030	0.268604
N	0.928362	-4.352087	0.028550
H	0.194397	-4.698782	0.646589
H	0.480308	-3.670249	-0.668959
C	2.267186	-4.556369	2.126602
O	3.197359	-4.359707	2.844279
O	1.303306	-5.474670	2.337838
H	1.495184	-5.940403	3.164759
H	1.262659	-5.158560	-0.496579

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	1.453816
N1	C7	1.333287
N1	H2	1.008754
C3	C5	1.522766
C3	H4	1.090373
C3	H18	1.087442
C5	O16	1.333713
C5	O6	1.201555
C7	C8	1.540758
C7	O9	1.243756
C8	C12	1.533171
C8	N10	1.449640
C8	H11	1.092510
N10	C21	1.374819
N10	H13	1.010331
C12	S19	1.803024
C12	H15	1.090062
C12	H14	1.089287
O16	H17	0.969607
S19	H20	1.338010
C21	C23	1.519559
C21	O22	1.211719
C23	C26	1.535995
C23	H24	1.090136
C23	H25	1.088825
C26	C29	1.531251
C26	H27	1.093462
C26	H28	1.089858
C29	C34	1.526765
C29	N31	1.503042
C29	H30	1.090693
N31	H33	1.073394
N31	H32	1.020232
N31	H38	1.018780
C34	O36	1.347947
C34	O35	1.191200
O36	H37	0.968258

Total SCF energy

	Value	Units
Total Energy	-1406.21514894	Eh
Nuclear Repulsion	1891.13531754	Eh
Electronic Energy	-3297.35046648	Eh
One Electron Energy	-5664.83247738	Eh
Two Electron Energy	2367.48201090	Eh
Potential Energy	-2806.83712392	Eh
Kinetic Energy	1400.62197498	Eh
Virial Ratio	2.00399335
Dispersion correction	-0.083732957	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.09255	-0.08265	0.00991
y	-5.97948	2.17742	-3.80206
z	0.87941	-0.98203	-0.10263
μ [Debye]			9.66762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21514894	Eh
Final Single Point Energy	-1406.30486195
Nuclear Repulsion	1891.13531754	Eh
Zero point vibrational energy	0.3106149	Eh
Dispersion correction	-0.083732957	Eh


Total enthalpy	-1405.96992585	Eh
Final Gibbs free energy	-1406.03536232	Eh

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