/GSH GSH-H_cc_321_OptFreq

Title:	/GSH GSH-H_cc_321_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303189
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_321_OptFreq
N	-1.253521	-0.646335	-2.830525
H	-1.108531	-1.032395	-3.752362
C	-1.399275	0.786736	-2.762799
H	-2.062822	1.126463	-3.560626
C	-0.069413	1.501534	-2.923859
O	0.966814	0.964406	-3.256715
C	-0.759258	-1.457095	-1.857264
C	-0.867560	-1.087436	-0.363659
O	-0.198163	-2.505072	-2.159646
N	-0.005723	0.034009	-0.046477
H	-0.480705	-1.979143	0.125474
C	-2.305282	-0.919980	0.180304
H	-0.432081	0.949356	0.000611
H	-2.995639	-1.471540	-0.458096
H	-2.355948	-1.378374	1.165303
O	-0.172741	2.792001	-2.662529
H	0.692714	3.213890	-2.763645
H	-1.859738	1.106484	-1.830214
S	-2.983490	0.752053	0.324766
H	-2.427540	1.061918	1.501455
C	1.362735	0.031515	-0.052846
O	1.991589	1.072217	-0.055687
C	2.067017	-1.318350	-0.016096
H	2.193335	-1.571834	1.040282
H	1.453783	-2.111022	-0.440372
C	3.444735	-1.284943	-0.675951
H	3.866293	-2.293526	-0.671385
H	4.117789	-0.643957	-0.108989
C	3.423816	-0.728557	-2.100065
H	3.186932	0.334473	-2.060656
N	2.400866	-1.376601	-2.988607
H	2.912297	-1.796498	-3.777579
H	1.827072	-2.091113	-2.531096
C	4.756173	-0.911512	-2.813887
O	4.854740	-1.524120	-3.847482
O	5.751579	-0.327602	-2.166173
H	6.574848	-0.468681	-2.655896
H	1.748998	-0.651310	-3.328680

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	1.442055
N1	C7	1.359730
N1	H2	1.009875
C3	C5	1.518357
C3	H4	1.091896
C3	H18	1.088108
C5	O16	1.320710
C5	O6	1.213699
C7	C8	1.542476
C7	O9	1.226588
C8	C12	1.546280
C8	N10	1.449485
C8	H11	1.088140
N10	C21	1.368475
N10	H13	1.010870
C12	S19	1.810119
C12	H14	1.090122
C12	H15	1.087619
O16	H17	0.968105
S19	H20	1.337794
C21	C23	1.522990
C21	O22	1.215947
C23	C26	1.527950
C23	H24	1.093684
C23	H25	1.088299
C26	C29	1.529086
C26	H27	1.093148
C26	H28	1.088720
C29	C34	1.522560
C29	N31	1.501964
C29	H30	1.089816
N31	H38	1.032777
N31	H32	1.029734
N31	H33	1.024248
C34	O36	1.323373
C34	O35	1.205538
O36	H37	0.968248

Total SCF energy

	Value	Units
Total Energy	-1406.23677932	Eh
Nuclear Repulsion	1919.59058575	Eh
Electronic Energy	-3325.82736507	Eh
One Electron Energy	-5721.95919098	Eh
Two Electron Energy	2396.13182591	Eh
Potential Energy	-2806.90186608	Eh
Kinetic Energy	1400.66508676	Eh
Virial Ratio	2.00397789
Dispersion correction	-0.084520443	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.21304	0.73001	0.51697
y	-5.23388	4.83421	-0.39967
z	3.71656	-4.28038	-0.56382
μ [Debye]			2.19374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23677932	Eh
Final Single Point Energy	-1406.32620223
Nuclear Repulsion	1919.59058575	Eh
Zero point vibrational energy	0.3115292	Eh
Dispersion correction	-0.084520443	Eh


Total enthalpy	-1405.99060277	Eh
Final Gibbs free energy	-1406.05595525	Eh

Report data

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