/GSH GSH-H_tt_053_OptFreq

Title:	/GSH GSH-H_tt_053_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302425
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_053_OptFreq
N	-0.270891	3.127358	-1.866267
H	-0.499485	3.718106	-1.087700
C	0.034216	3.742180	-3.134438
H	-0.440556	3.180434	-3.942730
C	1.516614	3.801728	-3.462926
O	2.394012	3.185422	-2.911117
C	-0.191901	1.796621	-1.692380
C	-0.702264	1.225339	-0.353052
O	0.193231	1.045908	-2.579894
N	0.043679	0.012810	-0.065926
H	-1.731861	0.913376	-0.545233
C	-0.715430	2.206529	0.820949
H	-0.418480	-0.871581	-0.181779
H	0.263934	2.663781	0.947488
H	-1.467900	2.974445	0.638374
O	1.721718	4.622721	-4.494031
H	2.665206	4.633450	-4.703645
H	-0.371301	4.752632	-3.156849
S	-1.184163	1.290175	2.315385
H	-1.602170	2.350015	3.014988
C	1.387772	0.050839	-0.039725
O	1.994227	1.119830	-0.038826
C	2.122121	-1.277357	-0.063720
H	2.208604	-1.628602	0.967603
H	1.535450	-2.025339	-0.603348
C	3.525465	-1.129380	-0.651652
H	4.074444	-2.060768	-0.514705
H	4.064049	-0.351479	-0.109331
C	3.585201	-0.807031	-2.152376
H	4.634154	-0.760141	-2.447451
N	2.955991	0.504919	-2.489435
H	1.954413	0.407255	-2.743405
H	2.955061	1.139020	-1.678693
C	2.897512	-1.867588	-3.002956
O	1.935877	-1.645809	-3.685770
O	3.495432	-3.050572	-2.869877
H	3.037479	-3.695376	-3.427686
H	3.408059	0.974926	-3.269262

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	1.441997
N1	C7	1.344372
N1	H2	1.003696
C3	C5	1.519524
C3	H4	1.092842
C3	H18	1.089018
C5	O16	1.333895
C5	O6	1.205883
C7	C8	1.542930
C7	O9	1.224572
C8	C12	1.530093
C8	N10	1.452274
C8	H11	1.092852
N10	C21	1.344886
N10	H13	1.004570
C12	S19	1.814595
C12	H15	1.090523
C12	H14	1.088230
O16	H17	0.966552
S19	H20	1.336950
C21	C23	1.517876
C21	O22	1.229036
C23	C26	1.528704
C23	H25	1.093096
C23	H24	1.092922
C26	C29	1.536115
C26	H28	1.090557
C26	H27	1.089778
C29	C34	1.523543
C29	N31	1.493562
C29	H30	1.090674
N31	H32	1.037881
N31	H33	1.029266
N31	H38	1.016564
C34	O36	1.332167
C34	O35	1.200068
O36	H37	0.967804

Total SCF energy

	Value	Units
Total Energy	-1406.25694088	Eh
Nuclear Repulsion	1899.68151470	Eh
Electronic Energy	-3305.93845558	Eh
One Electron Energy	-5684.05042148	Eh
Two Electron Energy	2378.11196590	Eh
Potential Energy	-2806.94550427	Eh
Kinetic Energy	1400.68856339	Eh
Virial Ratio	2.00397546
Dispersion correction	-0.082074122	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.40836	-1.33784	1.07052
y	-0.38445	0.27585	-0.10860
z	2.49077	-3.35458	-0.86381
μ [Debye]			3.50729

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25694088	Eh
Final Single Point Energy	-1406.34393733
Nuclear Repulsion	1899.6815147	Eh
Zero point vibrational energy	0.31076808	Eh
Dispersion correction	-0.082074122	Eh


Total enthalpy	-1406.00869184	Eh
Final Gibbs free energy	-1406.07420743	Eh

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