/GSH GSH-H_cc_251_OptFreq

Title:	/GSH GSH-H_cc_251_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303256
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_251_OptFreq
N	-1.084611	-1.415016	-2.573564
H	-0.929166	-2.029913	-3.357727
C	-1.621496	-0.103893	-2.853895
H	-1.513433	0.551272	-1.996860
C	-3.094374	-0.149625	-3.229092
O	-3.952506	0.509880	-2.702607
C	-0.719023	-1.946519	-1.384101
C	-0.892931	-1.141216	-0.079862
O	-0.221729	-3.057689	-1.315703
N	-0.008892	0.016754	-0.039265
H	-0.572199	-1.848997	0.682131
C	-2.370626	-0.764640	0.252114
H	-0.464923	0.924246	0.025996
H	-3.042093	-1.183597	-0.494288
H	-2.626736	-1.235485	1.198372
O	-3.321761	-1.010424	-4.226940
H	-4.268099	-1.005129	-4.427062
H	-1.067602	0.343744	-3.682194
S	-2.767226	0.992773	0.451995
H	-3.341616	1.174373	-0.746144
C	1.318041	0.010472	-0.019513
O	1.953830	1.087531	0.008030
C	2.093695	-1.289578	-0.030056
H	2.789145	-1.221802	0.810891
H	1.461578	-2.156921	0.140948
C	2.859744	-1.534552	-1.344883
H	2.168372	-1.886289	-2.109890
H	3.571927	-2.342952	-1.171273
C	3.601507	-0.334505	-1.932087
H	4.371961	-0.679166	-2.625912
N	4.262827	0.482231	-0.863336
H	3.417084	0.858601	-0.278430
H	4.894043	-0.078536	-0.296587
C	2.688765	0.598118	-2.734727
O	1.626448	0.280550	-3.182311
O	3.274116	1.790628	-2.911244
H	2.691469	2.358816	-3.433999
H	4.776154	1.265692	-1.262851

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	1.444256
N1	C7	1.353134
N1	H2	1.008550
C3	C5	1.520603
C3	H18	1.092363
C3	H4	1.084171
C5	O16	1.337303
C5	O6	1.203546
C7	C8	1.542659
C7	O9	1.219294
C8	C12	1.560641
C8	N10	1.457418
C8	H11	1.088327
N10	C21	1.327095
N10	H13	1.017725
C12	S19	1.812662
C12	H14	1.087892
C12	H15	1.087516
O16	H17	0.967281
S19	H20	1.341059
C21	C23	1.513896
C21	O22	1.251017
C23	C26	1.541302
C23	H24	1.093360
C23	H25	1.086783
C26	C29	1.528114
C26	H28	1.091263
C26	H27	1.089472
C29	C34	1.532030
C29	N31	1.498876
C29	H30	1.092604
N31	H32	1.095012
N31	H38	1.018297
N31	H33	1.016906
C34	O36	1.340102
C34	O35	1.195700
O36	H37	0.967258

Total SCF energy

	Value	Units
Total Energy	-1406.22291944	Eh
Nuclear Repulsion	1916.08672280	Eh
Electronic Energy	-3322.30964224	Eh
One Electron Energy	-5716.24365113	Eh
Two Electron Energy	2393.93400889	Eh
Potential Energy	-2806.85639459	Eh
Kinetic Energy	1400.63347515	Eh
Virial Ratio	2.00399065
Dispersion correction	-0.084463013	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.40997	-7.03804	4.37193
y	-3.56614	3.99868	0.43254
z	2.75313	-3.09138	-0.33825
μ [Debye]			11.19987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22291944	Eh
Final Single Point Energy	-1406.31260264
Nuclear Repulsion	1916.0867228	Eh
Zero point vibrational energy	0.31074007	Eh
Dispersion correction	-0.084463013	Eh


Total enthalpy	-1405.97874889	Eh
Final Gibbs free energy	-1406.04403933	Eh

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