/GSH GSH-H_cc_139_OptFreq

Title:	/GSH GSH-H_cc_139_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303366
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_139_OptFreq
N	-1.118338	-1.271761	-2.473577
H	-0.975354	-1.849006	-3.288134
C	-1.276756	0.145843	-2.703105
H	-1.864192	0.289501	-3.612800
C	0.049854	0.865160	-2.897133
O	1.071941	0.327671	-3.235018
C	-0.814118	-1.907191	-1.314521
C	-0.890629	-1.135032	0.012686
O	-0.474603	-3.083278	-1.309820
N	0.012983	-0.000210	0.003472
H	-0.580734	-1.860586	0.766683
C	-2.333889	-0.747174	0.359243
H	-0.364544	0.905831	0.243703
H	-2.811033	-0.175029	-0.434491
H	-2.912268	-1.663039	0.475074
O	-0.076304	2.172400	-2.671148
H	0.784495	2.593139	-2.805948
H	-1.825873	0.633119	-1.904908
S	-2.483531	0.289790	1.829391
H	-1.968838	-0.586999	2.700569
C	1.380467	-0.067367	0.038918
O	2.069232	0.928396	0.078819
C	2.020488	-1.453223	-0.007836
H	2.844101	-1.404269	0.708817
H	1.327982	-2.231120	0.311785
C	2.530522	-1.761912	-1.424707
H	3.482839	-1.256966	-1.607998
H	1.840751	-1.379960	-2.175604
C	2.650925	-3.259241	-1.677051
H	1.675407	-3.730492	-1.542978
N	3.642303	-3.906283	-0.735280
H	4.442442	-4.189845	-1.331971
H	3.955921	-3.258770	-0.013843
C	3.200615	-3.567053	-3.064757
O	4.275930	-4.096166	-3.214456
O	2.385769	-3.179192	-4.024974
H	2.789722	-3.366885	-4.885216
H	3.263971	-4.736205	-0.282210

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	1.444777
N1	C7	1.356367
N1	H2	1.008543
C3	C5	1.521499
C3	H4	1.092366
C3	H18	1.084475
C5	O16	1.332615
C5	O6	1.203213
C7	C8	1.537388
C7	O9	1.224121
C8	C12	1.534124
C8	N10	1.450662
C8	H11	1.091318
N10	C21	1.369591
N10	H13	1.010519
C12	S19	1.805276
C12	H15	1.089380
C12	H14	1.088591
O16	H17	0.967557
S19	H20	1.338887
C21	C23	1.527223
C21	O22	1.211418
C23	C26	1.537188
C23	H24	1.092852
C23	H25	1.089425
C26	C29	1.523210
C26	H27	1.093377
C26	H28	1.088815
C29	C34	1.524019
C29	N31	1.512755
C29	H30	1.091645
N31	H32	1.037627
N31	H33	1.018872
N31	H38	1.018419
C34	O36	1.317735
C34	O35	1.207755
O36	H37	0.968722

Total SCF energy

	Value	Units
Total Energy	-1406.21288917	Eh
Nuclear Repulsion	1905.09742884	Eh
Electronic Energy	-3311.31031800	Eh
One Electron Energy	-5694.29966241	Eh
Two Electron Energy	2382.98934441	Eh
Potential Energy	-2806.84874053	Eh
Kinetic Energy	1400.63585136	Eh
Virial Ratio	2.00398179
Dispersion correction	-0.082475185	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.76545	0.14057	1.90601
y	-6.11348	3.03768	-3.07580
z	3.50404	-3.67855	-0.17450
μ [Debye]			9.20816

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21288917	Eh
Final Single Point Energy	-1406.30141708
Nuclear Repulsion	1905.09742884	Eh
Zero point vibrational energy	0.31036156	Eh
Dispersion correction	-0.082475185	Eh


Total enthalpy	-1405.96558121	Eh
Final Gibbs free energy	-1406.03189425	Eh

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