/GSH GSH-H_ct_235_OptFreq

Title:	/GSH GSH-H_ct_235_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302904
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_235_OptFreq
N	-0.647299	-3.592909	-0.191226
H	-0.805689	-3.545761	-1.180820
C	-0.320262	-4.875967	0.387056
H	-0.482736	-4.831350	1.462677
C	1.103813	-5.359754	0.170516
O	1.535996	-6.360796	0.661026
C	-0.484908	-2.454623	0.520687
C	-0.920066	-1.138522	-0.147442
O	-0.089947	-2.438942	1.669306
N	0.042226	-0.062260	0.059479
H	-1.792875	-0.861211	0.452902
C	-1.399898	-1.184515	-1.603020
H	-0.354053	0.861534	0.156448
H	-2.156516	-1.961472	-1.720997
H	-1.897382	-0.245371	-1.842439
O	1.831900	-4.569299	-0.655968
H	2.687715	-5.008853	-0.751724
H	-0.980940	-5.644160	-0.017235
S	-0.130703	-1.487592	-2.858607
H	0.368514	-0.248925	-2.902259
C	1.381208	-0.037195	0.026132
O	1.945399	1.073974	0.067938
C	2.169076	-1.323839	-0.014656
H	1.923920	-1.864954	0.900036
H	1.807908	-1.950398	-0.830747
C	3.690239	-1.170670	-0.068929
H	4.115833	-2.172794	-0.018757
H	4.051036	-0.636249	0.813037
C	4.277919	-0.493701	-1.314782
H	5.337497	-0.739729	-1.400836
N	4.138787	0.991633	-1.232836
H	3.248604	1.177510	-0.634178
H	4.949541	1.427382	-0.802853
C	3.589434	-0.927047	-2.600978
O	3.054795	-0.150770	-3.349515
O	3.656264	-2.241155	-2.771132
H	3.193704	-2.477039	-3.588442
H	3.988916	1.375483	-2.168580

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	1.444853
N1	C7	1.352363
N1	H2	1.003298
C3	C5	1.519516
C3	H18	1.090902
C3	H4	1.088737
C5	O16	1.355731
C5	O6	1.195603
C7	C8	1.538792
C7	O9	1.214729
C8	C12	1.533317
C8	N10	1.458479
C8	H11	1.095039
N10	C21	1.339632
N10	H13	1.009869
C12	S19	1.810859
C12	H14	1.090895
C12	H15	1.089405
O16	H17	0.966849
S19	H20	1.336196
C21	C23	1.509256
C21	O22	1.246898
C23	C26	1.529818
C23	H24	1.090673
C23	H25	1.090423
C26	C29	1.534863
C26	H28	1.092540
C26	H27	1.089908
C29	C34	1.521874
C29	N31	1.494085
C29	H30	1.091165
N31	H32	1.088746
N31	H38	1.022457
N31	H33	1.015916
C34	O36	1.326762
C34	O35	1.203641
O36	H37	0.968297

Total SCF energy

	Value	Units
Total Energy	-1406.23367077	Eh
Nuclear Repulsion	1939.34061096	Eh
Electronic Energy	-3345.57428173	Eh
One Electron Energy	-5761.84549691	Eh
Two Electron Energy	2416.27121518	Eh
Potential Energy	-2806.89559741	Eh
Kinetic Energy	1400.66192664	Eh
Virial Ratio	2.00397794
Dispersion correction	-0.083526862	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.56695	-0.73519	1.83176
y	5.80930	-3.37279	2.43651
z	0.60388	-2.02577	-1.42189
μ [Debye]			8.54956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23367077	Eh
Final Single Point Energy	-1406.32245168
Nuclear Repulsion	1939.34061096	Eh
Zero point vibrational energy	0.30967246	Eh
Dispersion correction	-0.083526862	Eh


Total enthalpy	-1405.98909697	Eh
Final Gibbs free energy	-1406.05460071	Eh

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