/GSH GSH-H_cc_112_OptFreq

Title:	/GSH GSH-H_cc_112_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303393
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_112_OptFreq
N	-2.594040	-1.971043	-1.583400
H	-3.335185	-1.727332	-2.222425
C	-2.086265	-3.318938	-1.637180
H	-1.896550	-3.719158	-0.636348
C	-0.790779	-3.460476	-2.428403
O	0.048456	-2.603068	-2.525417
C	-2.066690	-0.900127	-0.937797
C	-0.915414	-1.123776	0.053535
O	-2.515754	0.220104	-1.065816
N	-0.051810	0.025998	-0.044201
H	-0.350439	-2.014480	-0.195834
C	-1.535607	-1.255612	1.457673
H	-0.512485	0.922445	-0.130324
H	-2.279091	-0.474114	1.607986
H	-2.043899	-2.215157	1.560682
O	-0.681875	-4.681596	-2.957849
H	0.163254	-4.740784	-3.424394
H	-2.845792	-3.961823	-2.078146
S	-0.349796	-1.150708	2.829306
H	-0.433780	0.170003	3.024120
C	1.290895	0.037431	0.054863
O	1.920755	1.081745	0.167544
C	2.025948	-1.293933	0.009936
H	1.608742	-1.988242	0.743934
H	1.838210	-1.749756	-0.965341
C	3.531801	-1.133215	0.201029
H	3.957295	-0.591796	-0.642603
H	3.983235	-2.126444	0.204264
C	3.978514	-0.387284	1.465538
H	4.939212	-0.788293	1.797403
N	3.038507	-0.518983	2.632631
H	2.062170	-0.703341	2.360687
H	3.321247	-1.239451	3.291927
C	4.196185	1.124907	1.351598
O	3.872754	1.861997	2.251011
O	4.878165	1.461925	0.276195
H	5.001417	2.421718	0.268354
H	3.071114	0.417007	3.085051

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	1.441370
N1	C7	1.357115
N1	H2	1.008486
C3	C5	1.524582
C3	H4	1.094455
C3	H18	1.088409
C5	O16	1.335405
C5	O6	1.203692
C7	C8	1.535641
C7	O9	1.213658
C8	C12	1.540657
C8	N10	1.441300
C8	H11	1.083852
N10	C21	1.346403
N10	H13	1.011561
C12	S19	1.816185
C12	H15	1.090733
C12	H14	1.089083
O16	H17	0.967166
S19	H20	1.337641
C21	C23	1.521464
C21	O22	1.224750
C23	C26	1.526414
C23	H24	1.093105
C23	H25	1.092788
C26	C29	1.534584
C26	H28	1.091012
C26	H27	1.088988
C29	C34	1.532020
C29	N31	1.504348
C29	H30	1.092650
N31	H38	1.040108
N31	H32	1.030134
N31	H33	1.016704
C34	O36	1.317258
C34	O35	1.207002
O36	H37	0.967706

Total SCF energy

	Value	Units
Total Energy	-1406.22797478	Eh
Nuclear Repulsion	1864.97603447	Eh
Electronic Energy	-3271.20400925	Eh
One Electron Energy	-5614.30820738	Eh
Two Electron Energy	2343.10419813	Eh
Potential Energy	-2806.87211860	Eh
Kinetic Energy	1400.64414382	Eh
Virial Ratio	2.00398662
Dispersion correction	-0.081854089	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.11838	-1.11102	2.00735
y	-7.29326	4.99578	-2.29748
z	4.51662	-2.84325	1.67337
μ [Debye]			8.84460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22797478	Eh
Final Single Point Energy	-1406.31481434
Nuclear Repulsion	1864.97603447	Eh
Zero point vibrational energy	0.31070744	Eh
Dispersion correction	-0.081854089	Eh


Total enthalpy	-1405.97973556	Eh
Final Gibbs free energy	-1406.04583575	Eh

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