/GSH GSH-H_ct_000_OptFreq

Title:	/GSH GSH-H_ct_000_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303132
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_000_OptFreq
N	-0.696093	-3.515004	0.191918
H	-0.651116	-3.657987	-0.803987
C	-0.606675	-4.639499	1.081212
H	-1.327986	-4.544056	1.893594
C	0.758172	-4.830265	1.714223
O	1.801113	-4.363866	1.299915
C	-0.613719	-2.261025	0.709861
C	-0.918529	-1.084545	-0.236173
O	-0.392696	-2.073148	1.889421
N	0.014158	0.013612	-0.088938
H	-1.864096	-0.719467	0.178217
C	-1.236086	-1.420393	-1.699776
H	-0.376119	0.942479	-0.121061
H	-2.074784	-2.115986	-1.738737
H	-1.537711	-0.496412	-2.190766
O	0.679184	-5.624402	2.770963
H	1.559743	-5.779551	3.136498
H	-0.842378	-5.556366	0.537436
S	0.183917	-2.115253	-2.599224
H	-0.425474	-2.231525	-3.783278
C	1.375332	0.021628	-0.004479
O	1.997785	1.064284	-0.005507
C	2.091147	-1.306163	0.163980
H	1.958920	-1.583425	1.213162
H	1.628612	-2.100772	-0.418700
C	3.560193	-1.176419	-0.215396
H	4.044588	-0.405368	0.389109
H	3.655560	-0.857567	-1.252919
C	4.284496	-2.507075	-0.062765
H	3.824064	-3.268440	-0.697147
N	4.193181	-3.013611	1.347146
H	4.161263	-2.233018	2.002773
H	3.343994	-3.594755	1.476999
C	5.773840	-2.461824	-0.385042
O	6.603052	-2.902703	0.370124
O	6.012370	-1.919347	-1.567160
H	6.966030	-1.928526	-1.735833
H	5.052054	-3.540500	1.545405

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	1.436429
N1	C7	1.359233
N1	H2	1.007122
C3	C5	1.516543
C3	H18	1.091739
C3	H4	1.090579
C5	O16	1.324233
C5	O6	1.215280
C7	C8	1.540128
C7	O9	1.214706
C8	C12	1.534852
C8	N10	1.448286
C8	H11	1.095033
N10	C21	1.363815
N10	H13	1.008039
C12	S19	1.818858
C12	H14	1.090313
C12	H15	1.088940
O16	H17	0.965956
S19	H20	1.336735
C21	C23	1.517827
C21	O22	1.214323
C23	C26	1.522779
C23	H24	1.093225
C23	H25	1.088512
C26	C29	1.522681
C26	H27	1.092970
C26	H28	1.089594
C29	C34	1.524485
C29	N31	1.500922
C29	H30	1.092756
N31	H33	1.037164
N31	H38	1.026928
N31	H32	1.019898
C34	O36	1.322339
C34	O35	1.205090
O36	H37	0.968505

Total SCF energy

	Value	Units
Total Energy	-1406.23331956	Eh
Nuclear Repulsion	1881.95415280	Eh
Electronic Energy	-3288.18747236	Eh
One Electron Energy	-5647.96784561	Eh
Two Electron Energy	2359.78037325	Eh
Potential Energy	-2806.89700055	Eh
Kinetic Energy	1400.66368099	Eh
Virial Ratio	2.00397643
Dispersion correction	-0.081678266	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.11310	3.95453	0.84143
y	-1.76499	-0.62496	-2.38995
z	-1.59727	1.47836	-0.11890
μ [Debye]			6.44735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23331956	Eh
Final Single Point Energy	-1406.32081891
Nuclear Repulsion	1881.9541528	Eh
Zero point vibrational energy	0.31061495	Eh
Dispersion correction	-0.081678266	Eh


Total enthalpy	-1405.98530422	Eh
Final Gibbs free energy	-1406.05123317	Eh

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