/GSH GSH-H_tt_153_OptFreq

Title:	/GSH GSH-H_tt_153_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302328
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_153_OptFreq
N	-0.316147	3.113798	1.808421
H	-0.556958	3.661831	1.000394
C	-0.005102	3.801706	3.038338
H	-0.457748	4.791937	3.027246
C	1.485165	3.939006	3.305891
O	2.357761	3.309624	2.762960
C	-0.188495	1.784439	1.674388
C	-0.676698	1.202607	0.338430
O	0.231096	1.066642	2.580284
N	0.011417	-0.034195	0.066903
H	-0.449923	1.920793	-0.452974
C	-2.194874	0.974908	0.374317
H	-0.469715	-0.875124	0.352327
H	-2.699694	1.891489	0.676675
H	-2.536354	0.728240	-0.631502
O	1.699336	4.839652	4.264836
H	2.649075	4.895488	4.437090
H	-0.428785	3.256950	3.885351
S	-2.731236	-0.411694	1.403978
H	-2.256561	0.045908	2.569069
C	1.357441	-0.029878	0.005119
O	1.987466	1.022096	-0.084582
C	2.054586	-1.372205	0.100366
H	1.413576	-2.098731	0.605592
H	2.211987	-1.739838	-0.916712
C	3.409576	-1.266680	0.799895
H	4.064712	-0.592047	0.243861
H	3.885131	-2.246676	0.804744
C	3.342953	-0.810395	2.261484
H	2.575590	-1.377090	2.794971
N	2.988486	0.641416	2.393836
H	3.068173	1.120797	1.486707
H	1.996184	0.784638	2.653367
C	4.659513	-1.127453	2.971008
O	5.201143	-2.186775	2.883597
O	5.108491	-0.099472	3.716590
H	5.926941	-0.373659	4.153712
H	3.573061	1.115169	3.080084

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	1.443143
N1	C7	1.342183
N1	H2	1.005603
C3	C5	1.520306
C3	H18	1.092565
C3	H4	1.088838
C5	O16	1.332895
C5	O6	1.205122
C7	C8	1.536768
C7	O9	1.229608
C8	C12	1.535576
C8	N10	1.441148
C8	H11	1.092492
N10	C21	1.347448
N10	H13	1.010008
C12	S19	1.808466
C12	H15	1.090470
C12	H14	1.089213
O16	H17	0.966847
S19	H20	1.338713
C21	C23	1.515561
C21	O22	1.229482
C23	C26	1.528553
C23	H25	1.092875
C23	H24	1.092697
C26	C29	1.532605
C26	H27	1.092477
C26	H28	1.089297
C29	C34	1.528817
C29	N31	1.500306
C29	H30	1.092976
N31	H33	1.035631
N31	H32	1.029096
N31	H38	1.018384
C34	O36	1.346929
C34	O35	1.192966
O36	H37	0.967530

Total SCF energy

	Value	Units
Total Energy	-1406.26153194	Eh
Nuclear Repulsion	1879.33068666	Eh
Electronic Energy	-3285.59221860	Eh
One Electron Energy	-5642.61612675	Eh
Two Electron Energy	2357.02390816	Eh
Potential Energy	-2806.95205533	Eh
Kinetic Energy	1400.69052339	Eh
Virial Ratio	2.00397733
Dispersion correction	-0.081194932	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27606	1.66189	0.38583
y	-0.51846	1.65820	1.13974
z	-3.28478	3.80367	0.51890
μ [Debye]			3.33075

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.26153194	Eh
Final Single Point Energy	-1406.3483823
Nuclear Repulsion	1879.33068666	Eh
Zero point vibrational energy	0.31103861	Eh
Dispersion correction	-0.081194932	Eh


Total enthalpy	-1406.0128349	Eh
Final Gibbs free energy	-1406.07822164	Eh

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