/GSH GSH-H_ct_244_OptFreq

Title:	/GSH GSH-H_ct_244_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302896
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_244_OptFreq
N	-0.789169	-3.549204	0.172086
H	-1.329034	-3.640344	-0.677902
C	-0.649626	-4.709768	1.013534
H	-0.050280	-4.436951	1.885471
C	0.053506	-5.848363	0.312235
O	0.708676	-5.773574	-0.708868
C	-0.637617	-2.299802	0.695121
C	-0.912397	-1.116727	-0.265136
O	-0.275704	-2.095744	1.832852
N	0.008544	-0.022222	-0.006511
H	-1.899906	-0.752262	0.031239
C	-0.947851	-1.412266	-1.776921
H	-0.375207	0.909238	0.019827
H	-0.958155	-0.457843	-2.300528
H	-0.044081	-1.940103	-2.089201
O	-0.131826	-6.991923	0.955321
H	0.355846	-7.691165	0.498560
H	-1.608463	-5.077641	1.387559
S	-2.321764	-2.426803	-2.380263
H	-3.313809	-1.678859	-1.881413
C	1.370449	-0.045382	-0.017309
O	2.032615	0.973514	-0.037732
C	2.043545	-1.403537	0.070822
H	2.142252	-1.623698	1.136352
H	1.422874	-2.190937	-0.350746
C	3.398018	-1.410794	-0.624844
H	3.967728	-0.524506	-0.341981
H	3.239676	-1.374511	-1.708207
C	4.180063	-2.683988	-0.274574
H	4.757147	-2.576025	0.641656
N	5.149640	-2.981399	-1.398926
H	4.613493	-3.318316	-2.204459
H	5.662151	-2.140664	-1.669749
C	3.237234	-3.877011	-0.119930
O	2.903160	-4.292695	0.950613
O	2.808193	-4.297462	-1.308336
H	2.034727	-4.911307	-1.174270
H	5.824568	-3.704136	-1.145011

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	1.440283
N1	C7	1.362916
N1	H2	1.011059
C3	C5	1.510832
C3	H18	1.092975
C3	H4	1.092666
C5	O16	1.325005
C5	O6	1.215521
C7	C8	1.548310
C7	O9	1.211219
C8	C12	1.540810
C8	N10	1.453603
C8	H11	1.093548
N10	C21	1.362145
N10	H13	1.007758
C12	S19	1.811338
C12	H15	1.092214
C12	H14	1.088666
O16	H17	0.967158
S19	H20	1.338815
C21	C23	1.518358
C21	O22	1.215331
C23	C26	1.522695
C23	H24	1.092505
C23	H25	1.087635
C26	C29	1.534701
C26	H28	1.095474
C26	H27	1.090911
C29	C34	1.528445
C29	N31	1.514167
C29	H30	1.088191
N31	H32	1.024622
N31	H33	1.021199
N31	H38	1.020955
C34	O36	1.331602
C34	O35	1.196019
O36	H37	0.996508

Total SCF energy

	Value	Units
Total Energy	-1406.21362157	Eh
Nuclear Repulsion	1901.11504135	Eh
Electronic Energy	-3307.32866291	Eh
One Electron Energy	-5686.93153970	Eh
Two Electron Energy	2379.60287679	Eh
Potential Energy	-2806.83700033	Eh
Kinetic Energy	1400.62337876	Eh
Virial Ratio	2.00399125
Dispersion correction	-0.081557171	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.07373	-4.04892	4.02481
y	3.60836	-4.95696	-1.34860
z	-4.37071	2.09228	-2.27843
μ [Debye]			12.24532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21362157	Eh
Final Single Point Energy	-1406.30059776
Nuclear Repulsion	1901.11504135	Eh
Zero point vibrational energy	0.31033811	Eh
Dispersion correction	-0.081557171	Eh


Total enthalpy	-1405.96591355	Eh
Final Gibbs free energy	-1406.03170955	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License