/GSH GSH-H_ct_239_OptFreq

Title:	/GSH GSH-H_ct_239_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302900
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_239_OptFreq
N	-1.894882	-2.481858	-1.659673
H	-2.357852	-2.955610	-0.903364
C	-2.336308	-2.758035	-3.005772
H	-1.506285	-2.640287	-3.702003
C	-3.462842	-1.823799	-3.422938
O	-3.970646	-1.002265	-2.707152
C	-1.200257	-1.356128	-1.395470
C	-1.007358	-1.036468	0.099369
O	-0.740492	-0.643759	-2.272042
N	-0.053716	0.035892	0.271498
H	-0.645994	-1.936938	0.603053
C	-2.340692	-0.634851	0.752804
H	-0.452382	0.968358	0.256785
H	-3.077972	-1.426494	0.629796
H	-2.178087	-0.501975	1.822643
O	-3.818855	-2.045713	-4.690115
H	-4.542907	-1.444868	-4.913274
H	-2.684624	-3.788330	-3.077509
S	-3.013355	0.929135	0.151306
H	-3.365104	0.487185	-1.064511
C	1.260460	-0.023195	0.041069
O	1.934554	1.018772	0.008049
C	1.899656	-1.388682	-0.126247
H	1.889903	-1.872339	0.854932
H	1.286290	-2.009519	-0.779128
C	3.341629	-1.372305	-0.647411
H	3.660723	-2.407392	-0.763017
H	4.009966	-0.913928	0.085204
C	3.548005	-0.675172	-2.007055
H	4.430673	-1.075129	-2.504917
N	3.749111	0.796356	-1.793549
H	3.055253	1.069593	-1.013586
H	4.699548	0.997262	-1.492783
C	2.333944	-0.933690	-2.894356
O	2.008058	-2.044590	-3.197015
O	1.678393	0.188631	-3.189926
H	0.755801	-0.032944	-3.413777
H	3.539634	1.333046	-2.633129

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	1.443299
N1	C7	1.348916
N1	H2	1.005378
C3	C5	1.521809
C3	H18	1.089944
C3	H4	1.089743
C5	O16	1.334814
C5	O6	1.202137
C7	C8	1.540758
C7	O9	1.219521
C8	C12	1.538198
C8	N10	1.445343
C8	H11	1.093219
N10	C21	1.335533
N10	H13	1.014221
C12	S19	1.805638
C12	H15	1.090253
C12	H14	1.088766
O16	H17	0.966988
S19	H20	1.340619
C21	C23	1.516945
C21	O22	1.241446
C23	C26	1.533351
C23	H24	1.093952
C23	H25	1.089913
C26	C29	1.541823
C26	H28	1.092478
C26	H27	1.089307
C29	C34	1.525804
C29	N31	1.500474
C29	H30	1.089465
N31	H32	1.079092
N31	H38	1.018239
N31	H33	1.016934
C34	O36	1.332934
C34	O35	1.196621
O36	H37	0.974875

Total SCF energy

	Value	Units
Total Energy	-1406.24872309	Eh
Nuclear Repulsion	1903.55565169	Eh
Electronic Energy	-3309.80437478	Eh
One Electron Energy	-5691.61216668	Eh
Two Electron Energy	2381.80779190	Eh
Potential Energy	-2806.90862850	Eh
Kinetic Energy	1400.65990541	Eh
Virial Ratio	2.00399013
Dispersion correction	-0.082976938	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.94903	-7.63973	3.30931
y	-4.57442	3.99669	-0.57773
z	4.95467	-4.68763	0.26704
μ [Debye]			8.56575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24872309	Eh
Final Single Point Energy	-1406.33810362
Nuclear Repulsion	1903.55565169	Eh
Zero point vibrational energy	0.31020822	Eh
Dispersion correction	-0.082976938	Eh


Total enthalpy	-1406.00373489	Eh
Final Gibbs free energy	-1406.06833814	Eh

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