/GSH GSH-H_tt_344_OptFreq

Title:	/GSH GSH-H_tt_344_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302148
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_344_OptFreq
N	-0.397064	2.878987	-2.246327
H	-0.893497	3.501421	-1.620069
C	-0.081394	3.329322	-3.579746
H	-0.424043	2.600568	-4.319364
C	1.403239	3.532324	-3.827162
O	2.300875	3.109455	-3.141641
C	-0.172465	1.623284	-1.853413
C	-0.690650	1.216324	-0.453548
O	0.374692	0.792300	-2.582401
N	0.010484	0.013835	-0.041813
H	-1.736971	0.928394	-0.595639
C	-0.628152	2.314222	0.619299
H	-0.441560	-0.864582	-0.229181
H	-0.686687	1.832577	1.592963
H	0.310510	2.857118	0.553106
O	1.590249	4.224960	-4.951490
H	2.539558	4.328157	-5.101690
H	-0.601816	4.265450	-3.775680
S	-2.037615	3.448387	0.422515
H	-1.553314	4.439430	1.178243
C	1.363880	0.020395	-0.012399
O	1.995144	1.071943	0.013315
C	2.054695	-1.327157	-0.053973
H	2.127877	-1.698874	0.971471
H	1.455828	-2.049589	-0.610277
C	3.464359	-1.226531	-0.634959
H	3.942156	-2.202810	-0.554096
H	4.056029	-0.526442	-0.042812
C	3.576126	-0.823625	-2.106406
H	4.634406	-0.851882	-2.378030
N	3.106651	0.573276	-2.383787
H	3.241451	1.169259	-1.561476
H	3.565646	0.989769	-3.189249
C	2.872759	-1.794439	-3.051766
O	2.595928	-2.921857	-2.768251
O	2.650430	-1.224803	-4.247186
H	2.225084	-1.874891	-4.823693
H	2.080578	0.628264	-2.564993

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	1.442378
N1	C7	1.334772
N1	H2	1.012951
C3	C5	1.518736
C3	H4	1.093401
C3	H18	1.088836
C5	O16	1.333728
C5	O6	1.206030
C7	C8	1.547176
C7	O9	1.233426
C8	C12	1.536322
C8	N10	1.451583
C8	H11	1.094478
N10	C21	1.353731
N10	H13	1.005518
C12	S19	1.819791
C12	H14	1.087856
C12	H15	1.086372
O16	H17	0.966642
S19	H20	1.337101
C21	C23	1.514876
C21	O22	1.226747
C23	C26	1.528013
C23	H24	1.093190
C23	H25	1.090882
C26	C29	1.529700
C26	H28	1.091254
C26	H27	1.089931
C29	C34	1.526732
C29	N31	1.499560
C29	H30	1.092948
N31	H38	1.043401
N31	H32	1.024481
N31	H33	1.016323
C34	O36	1.342738
C34	O35	1.195026
O36	H37	0.967416

Total SCF energy

	Value	Units
Total Energy	-1406.25807944	Eh
Nuclear Repulsion	1911.22610773	Eh
Electronic Energy	-3317.48418718	Eh
One Electron Energy	-5706.82830220	Eh
Two Electron Energy	2389.34411503	Eh
Potential Energy	-2806.94449058	Eh
Kinetic Energy	1400.68641114	Eh
Virial Ratio	2.00397781
Dispersion correction	-0.082635104	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.96023	-2.96065	0.99958
y	-2.32010	2.40807	0.08797
z	4.10224	-4.79008	-0.68784
μ [Debye]			3.09226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25807944	Eh
Final Single Point Energy	-1406.34600839
Nuclear Repulsion	1911.22610773	Eh
Zero point vibrational energy	0.31134563	Eh
Dispersion correction	-0.082635104	Eh


Total enthalpy	-1406.01066711	Eh
Final Gibbs free energy	-1406.07560649	Eh

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