/GSH GSH-H_ct_269_OptFreq

Title:	/GSH GSH-H_ct_269_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302872
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_269_OptFreq
N	-0.329116	-3.446269	-0.553477
H	-0.317063	-3.228852	-1.539030
C	0.352122	-4.669881	-0.151136
H	0.266746	-4.784876	0.925024
C	1.821505	-4.541152	-0.529427
O	2.738989	-4.454781	0.241807
C	-0.499258	-2.433286	0.329600
C	-0.950813	-1.073124	-0.238967
O	-0.327124	-2.533770	1.526337
N	0.025621	-0.015021	0.034763
H	-1.820600	-0.833440	0.377217
C	-1.420262	-1.020930	-1.696122
H	-0.360801	0.917567	0.078031
H	-2.140200	-1.820606	-1.869403
H	-1.923035	-0.069263	-1.866574
O	1.959963	-4.444747	-1.863128
H	2.885476	-4.245825	-2.065337
H	-0.091905	-5.525896	-0.659178
S	-0.028529	-1.170376	-2.858502
H	-0.762180	-1.266110	-3.971593
C	1.364437	-0.006928	0.059639
O	1.940576	1.098361	0.119158
C	2.133744	-1.305731	0.043908
H	1.744960	-1.925487	0.850832
H	1.910627	-1.832966	-0.884912
C	3.645998	-1.217444	0.252954
H	4.005751	-2.244326	0.317973
H	3.870425	-0.745030	1.212533
C	4.463432	-0.514436	-0.833430
H	5.516778	-0.779611	-0.717466
N	4.345483	0.972563	-0.695804
H	3.322523	1.160828	-0.340319
H	4.999178	1.322648	0.000056
C	4.074880	-0.979740	-2.231897
O	3.890206	-2.130637	-2.503832
O	3.996581	0.031431	-3.108416
H	3.775644	-0.323734	-3.981205
H	4.516205	1.449609	-1.579056

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	1.457117
N1	C7	1.354588
N1	H2	1.009322
C3	C5	1.522748
C3	H18	1.089967
C3	H4	1.085649
C5	O16	1.344330
C5	O6	1.201682
C7	C8	1.541821
C7	O9	1.213222
C8	C12	1.531799
C8	N10	1.465583
C8	H11	1.092548
N10	C21	1.339072
N10	H13	1.010403
C12	S19	1.819446
C12	H14	1.089871
C12	H15	1.089727
O16	H17	0.968005
S19	H20	1.336555
C21	C23	1.509626
C21	O22	1.247855
C23	C26	1.529185
C23	H25	1.091084
C23	H24	1.089209
C26	C29	1.530571
C26	H28	1.092856
C26	H27	1.090017
C29	C34	1.524202
C29	N31	1.498005
C29	H30	1.092384
N31	H32	1.099209
N31	H38	1.018260
N31	H33	1.016906
C34	O36	1.340479
C34	O35	1.196920
O36	H37	0.967841

Total SCF energy

	Value	Units
Total Energy	-1406.22957218	Eh
Nuclear Repulsion	1964.65935248	Eh
Electronic Energy	-3370.88892466	Eh
One Electron Energy	-5812.90843012	Eh
Two Electron Energy	2442.01950546	Eh
Potential Energy	-2806.88461411	Eh
Kinetic Energy	1400.65504192	Eh
Virial Ratio	2.00397995
Dispersion correction	-0.085602951	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.71785	0.75966	1.47752
y	4.63153	-1.86697	2.76456
z	0.32117	-1.96399	-1.64281
μ [Debye]			8.99549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22957218	Eh
Final Single Point Energy	-1406.32030436
Nuclear Repulsion	1964.65935248	Eh
Zero point vibrational energy	0.31022215	Eh
Dispersion correction	-0.085602951	Eh


Total enthalpy	-1405.98673734	Eh
Final Gibbs free energy	-1406.05165788	Eh

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