/GSH GSH-H_ct_111_OptFreq

Title:	/GSH GSH-H_ct_111_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303022
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_111_OptFreq
N	-1.882617	0.019175	-2.827923
H	-2.704010	0.118586	-2.257509
C	-1.903984	0.561671	-4.170863
H	-1.255105	-0.029322	-4.814805
C	-1.445107	2.009632	-4.277261
O	-1.332129	2.576268	-5.323462
C	-0.732119	-0.343576	-2.254328
C	-0.726142	-0.705581	-0.758015
O	0.330035	-0.350614	-2.880419
N	0.146761	0.264780	-0.112958
H	-0.258713	-1.687033	-0.698751
C	-2.081193	-0.794335	-0.062548
H	-0.132662	1.234287	-0.194569
H	-1.897621	-0.874303	1.009062
H	-2.678095	0.110638	-0.198820
O	-1.196191	2.581839	-3.079825
H	-0.953371	3.501434	-3.255664
H	-2.915144	0.504017	-4.572631
S	-3.014953	-2.287625	-0.471413
H	-3.187488	-2.059059	-1.777729
C	1.496249	0.123848	0.000192
O	2.227569	1.107691	0.010988
C	2.094331	-1.264911	0.138748
H	2.887585	-1.152251	0.879482
H	1.374450	-1.979306	0.537171
C	2.694368	-1.829805	-1.158525
H	1.909951	-2.102372	-1.867562
H	3.235913	-2.742027	-0.910928
C	3.682439	-0.892906	-1.854807
H	4.399896	-0.496101	-1.132689
N	2.998245	0.274805	-2.494761
H	3.503141	0.512907	-3.354383
H	2.013838	0.036022	-2.735602
C	4.480158	-1.564200	-2.970607
O	4.583135	-1.079541	-4.066887
O	5.050629	-2.691927	-2.569322
H	5.574808	-3.056000	-3.297567
H	2.957889	1.054655	-1.831831

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	1.448532
N1	C7	1.335756
N1	H2	1.004958
C3	C5	1.522655
C3	H18	1.089581
C3	H4	1.088567
C5	O16	1.350271
C5	O6	1.195147
C7	C8	1.539492
C7	O9	1.232968
C8	C12	1.525685
C8	N10	1.455905
C8	H11	1.088692
N10	C21	1.361537
N10	H13	1.012265
C12	S19	1.808036
C12	H15	1.092629
C12	H14	1.090157
O16	H17	0.967231
S19	H20	1.337338
C21	C23	1.518404
C21	O22	1.225925
C23	C26	1.536902
C23	H24	1.091160
C23	H25	1.089647
C26	C29	1.529337
C26	H27	1.091942
C26	H28	1.089369
C29	C34	1.527089
C29	N31	1.497068
C29	H30	1.092544
N31	H33	1.041191
N31	H32	1.024970
N31	H38	1.024339
C34	O36	1.325985
C34	O35	1.203050
O36	H37	0.968325

Total SCF energy

	Value	Units
Total Energy	-1406.23530815	Eh
Nuclear Repulsion	1866.93594007	Eh
Electronic Energy	-3273.17124821	Eh
One Electron Energy	-5616.43538913	Eh
Two Electron Energy	2343.26414091	Eh
Potential Energy	-2807.72552866	Eh
Kinetic Energy	1401.49022051	Eh
Virial Ratio	2.00338574
Dispersion correction	-0.080031685	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.56403	-0.54919	1.01484
y	-3.11291	2.51230	-0.60060
z	5.07900	-4.43972	0.63928
μ [Debye]			3.40953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23530815	Eh
Final Single Point Energy	-1406.32828209
Nuclear Repulsion	1866.93594007	Eh
Zero point vibrational energy	0.31135718	Eh
Dispersion correction	-0.080031685	Eh


Total enthalpy	-1405.9835728	Eh
Final Gibbs free energy	-1406.05123674	Eh

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