/GSH GSH-H_cc_077_OptFreq

Title:	/GSH GSH-H_cc_077_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303428
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_077_OptFreq
N	-2.446286	-1.025223	-1.259347
H	-3.363942	-0.723392	-1.555487
C	-1.962758	-2.231723	-1.902254
H	-1.634123	-2.985434	-1.182830
C	-0.800223	-2.021898	-2.860763
O	-0.403705	-2.916074	-3.574160
C	-2.222891	-0.660599	0.063934
C	-0.827990	-0.924643	0.654590
O	-3.055130	-0.044783	0.680020
N	0.031813	0.134630	0.140282
H	-0.453473	-1.887777	0.307842
C	-0.890566	-0.949827	2.187417
H	-0.243896	1.057033	0.461117
H	-1.697035	-1.611159	2.502733
H	0.042544	-1.352984	2.577437
O	-0.204994	-0.836900	-2.838144
H	-0.674592	-0.254948	-2.215094
H	-2.765912	-2.697651	-2.473108
S	-1.170461	0.683783	2.927366
H	0.047515	0.814452	3.464468
C	1.374692	0.067781	-0.129520
O	2.043530	1.074329	-0.236229
C	1.998607	-1.298919	-0.367734
H	2.377454	-1.681689	0.584117
H	1.261124	-2.013251	-0.721389
C	3.130676	-1.140119	-1.383779
H	3.948434	-0.573520	-0.934152
H	2.755658	-0.553222	-2.227217
C	3.654786	-2.473915	-1.924685
H	4.182846	-3.062303	-1.176516
N	4.616996	-2.163659	-3.049825
H	4.063134	-1.857768	-3.857664
H	5.267534	-1.421996	-2.787017
C	2.484333	-3.272061	-2.492150
O	1.872130	-4.053198	-1.824824
O	2.201775	-2.875013	-3.730688
H	1.233224	-3.033475	-3.915309
H	5.154432	-2.983466	-3.334280

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	1.450093
N1	C7	1.390658
N1	H2	1.010393
C3	C5	1.521267
C3	H4	1.092544
C3	H18	1.089963
C5	O16	1.326284
C5	O6	1.210666
C7	C8	1.537642
C7	O9	1.204746
C8	C12	1.534310
C8	N10	1.458024
C8	H11	1.090011
N10	C21	1.371345
N10	H13	1.014780
C12	S19	1.815089
C12	H14	1.089576
C12	H15	1.088736
O16	H17	0.973335
S19	H20	1.337542
C21	C23	1.521146
C21	O22	1.213206
C23	C26	1.529426
C23	H24	1.093644
C23	H25	1.085920
C26	C29	1.531758
C26	H28	1.093835
C26	H27	1.091754
C29	C34	1.526111
C29	N31	1.512629
C29	H30	1.088487
N31	H32	1.026127
N31	H33	1.020946
N31	H38	1.020703
C34	O36	1.330963
C34	O35	1.195948
O36	H37	0.998642

Total SCF energy

	Value	Units
Total Energy	-1406.19882052	Eh
Nuclear Repulsion	1916.94948614	Eh
Electronic Energy	-3323.14830666	Eh
One Electron Energy	-5717.40426044	Eh
Two Electron Energy	2394.25595378	Eh
Potential Energy	-2806.79683867	Eh
Kinetic Energy	1400.59801815	Eh
Virial Ratio	2.00399886
Dispersion correction	-0.082309162	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.57925	-6.70794	4.87131
y	-4.36286	2.34814	-2.01473
z	-1.24557	-1.36324	-2.60881
μ [Debye]			14.95015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19882052	Eh
Final Single Point Energy	-1406.28969028
Nuclear Repulsion	1916.94948614	Eh
Zero point vibrational energy	0.31019027	Eh
Dispersion correction	-0.082309162	Eh


Total enthalpy	-1405.95509258	Eh
Final Gibbs free energy	-1406.01984928	Eh

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