/GSH GSH-H_tc_044_OptFreq

Title:	/GSH GSH-H_tc_044_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302798
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_tc_044_OptFreq
N	0.146126	3.132518	1.747266
H	0.447392	3.388548	2.678285
C	0.660695	3.999406	0.709499
H	0.316359	3.704101	-0.277728
C	2.183949	3.995517	0.717473
O	2.858260	3.413075	1.530758
C	-0.020101	1.793729	1.635475
C	-0.588727	1.213099	0.334616
O	0.195967	1.050022	2.591319
N	0.071003	-0.043788	0.060974
H	-0.410218	1.894670	-0.494109
C	-2.108559	1.018178	0.464817
H	-0.427487	-0.874517	0.349359
H	-2.561777	1.937290	0.834434
H	-2.519460	0.826897	-0.527036
O	2.669213	4.740832	-0.269791
H	3.635120	4.735663	-0.222256
H	0.317704	5.023074	0.870523
S	-2.630197	-0.395463	1.462315
H	-2.105424	0.012232	2.623812
C	1.413574	-0.051012	0.002716
O	2.049203	1.001906	-0.076329
C	2.115941	-1.387635	0.105995
H	1.445536	-2.141376	0.524813
H	2.374212	-1.712252	-0.904816
C	3.399643	-1.286989	0.935173
H	4.110976	-0.617538	0.446506
H	3.860359	-2.273309	0.976575
C	3.184870	-0.821577	2.382378
H	2.317466	-1.325114	2.814931
N	2.963357	0.654585	2.497686
H	3.664918	1.034968	3.143595
H	3.041667	1.125451	1.586484
C	4.388044	-1.129770	3.272040
O	4.993279	-0.273965	3.862438
O	4.653541	-2.428645	3.313071
H	5.411826	-2.577381	3.896331
H	2.009380	0.874516	2.826793

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	1.446802
N1	C7	1.353693
N1	H2	1.011488
C3	C5	1.523280
C3	H18	1.091544
C3	H4	1.086457
C5	O16	1.328784
C5	O6	1.206386
C7	C8	1.533852
C7	O9	1.230213
C8	C12	1.537802
C8	N10	1.445645
C8	H11	1.087745
N10	C21	1.343854
N10	H13	1.010826
C12	S19	1.807067
C12	H15	1.090505
C12	H14	1.089399
O16	H17	0.967090
S19	H20	1.338162
C21	C23	1.513455
C21	O22	1.232440
C23	C26	1.531521
C23	H25	1.092620
C23	H24	1.092235
C26	C29	1.535297
C26	H27	1.092225
C26	H28	1.089404
C29	C34	1.527779
C29	N31	1.497137
C29	H30	1.092264
N31	H38	1.032837
N31	H33	1.028658
N31	H32	1.026683
C34	O36	1.326367
C34	O35	1.203030
O36	H37	0.968148

Total SCF energy

	Value	Units
Total Energy	-1406.25692483	Eh
Nuclear Repulsion	1908.35477004	Eh
Electronic Energy	-3314.61169488	Eh
One Electron Energy	-5700.38725245	Eh
Two Electron Energy	2385.77555758	Eh
Potential Energy	-2806.95345749	Eh
Kinetic Energy	1400.69653265	Eh
Virial Ratio	2.00396973
Dispersion correction	-0.082779834	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45582	1.40773	0.95192
y	-1.99393	1.72680	-0.26714
z	-3.70592	3.55727	-0.14865
μ [Debye]			2.54130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25692483	Eh
Final Single Point Energy	-1406.34596628
Nuclear Repulsion	1908.35477004	Eh
Zero point vibrational energy	0.31169953	Eh
Dispersion correction	-0.082779834	Eh


Total enthalpy	-1406.01003801	Eh
Final Gibbs free energy	-1406.07485072	Eh

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