/GSH GSH-H_tt_261_OptFreq

Title:	/GSH GSH-H_tt_261_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302225
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_tt_261_OptFreq
N	-1.788433	2.026528	-2.485289
H	-2.501345	2.434483	-1.893542
C	-1.813514	2.498735	-3.848934
H	-0.874158	3.001200	-4.098049
C	-2.970805	3.484875	-3.964052
O	-3.662873	3.765737	-3.027284
C	-0.789958	1.305937	-1.983816
C	-0.857834	1.093329	-0.463184
O	0.106380	0.835195	-2.688710
N	-0.011139	-0.018988	-0.067734
H	-1.875025	0.767914	-0.233270
C	-0.626714	2.418945	0.304665
H	-0.450934	-0.923383	-0.085070
H	-1.598630	2.878153	0.487373
H	-0.194026	2.199262	1.277746
O	-3.170836	4.021999	-5.170405
H	-2.538419	3.699264	-5.820636
H	-1.953446	1.673676	-4.552764
S	0.332445	3.709871	-0.520209
H	1.536662	3.215777	-0.227352
C	1.338389	-0.011144	-0.050264
O	2.009552	1.015938	-0.048658
C	2.001613	-1.371228	-0.135283
H	2.936193	-1.327759	0.424804
H	1.375087	-2.144924	0.311903
C	2.268819	-1.747359	-1.603465
H	1.335558	-1.746350	-2.173856
H	2.661384	-2.763082	-1.633469
C	3.292021	-0.859550	-2.316330
H	4.199037	-0.783304	-1.710687
N	2.800328	0.529356	-2.561516
H	1.762899	0.567736	-2.699419
H	2.962167	1.109010	-1.732603
C	3.715465	-1.396274	-3.682861
O	3.753533	-0.700943	-4.663301
O	4.060403	-2.676617	-3.632960
H	4.359853	-2.955370	-4.510527
H	3.256524	0.895461	-3.400565

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	1.443307
N1	C7	1.329541
N1	H2	1.012342
C3	C5	1.524810
C3	H4	1.094038
C3	H18	1.093472
C5	O16	1.335591
C5	O6	1.198072
C7	C8	1.536923
C7	O9	1.233651
C8	C12	1.549279
C8	N10	1.452764
C8	H11	1.092444
N10	C21	1.349664
N10	H13	1.005808
C12	S19	1.807455
C12	H14	1.090355
C12	H15	1.087367
O16	H17	0.962761
S19	H20	1.334179
C21	C23	1.515560
C21	O22	1.226931
C23	C26	1.538971
C23	H25	1.091382
C23	H24	1.090425
C26	C29	1.530792
C26	H27	1.093766
C26	H28	1.089358
C29	C34	1.528000
C29	N31	1.493633
C29	H30	1.093295
N31	H32	1.047258
N31	H33	1.024347
N31	H38	1.022815
C34	O36	1.326933
C34	O35	1.202579
O36	H37	0.968244

Total SCF energy

	Value	Units
Total Energy	-1406.24428224	Eh
Nuclear Repulsion	1846.58450312	Eh
Electronic Energy	-3252.82878537	Eh
One Electron Energy	-5576.95926767	Eh
Two Electron Energy	2324.13048230	Eh
Potential Energy	-2806.91322991	Eh
Kinetic Energy	1400.66894767	Eh
Virial Ratio	2.00398048
Dispersion correction	-0.080493750	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.99690	-3.04129	1.95561
y	-8.94136	5.89143	-3.04993
z	4.72921	-5.10733	-0.37812
μ [Debye]			9.25908

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24428224	Eh
Final Single Point Energy	-1406.33001155
Nuclear Repulsion	1846.58450312	Eh
Zero point vibrational energy	0.31076919	Eh
Dispersion correction	-0.080493750	Eh


Total enthalpy	-1405.99500472	Eh
Final Gibbs free energy	-1406.06070333	Eh

Report data

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