/GSH GSH-H_tt_265_OptFreq

Title:	/GSH GSH-H_tt_265_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302221
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_265_OptFreq
N	-3.216775	1.559983	0.220491
H	-2.963949	2.532044	0.187237
C	-4.619130	1.208838	0.223310
H	-4.745941	0.236686	0.697809
C	-5.275275	1.122466	-1.146729
O	-6.419966	0.811384	-1.298843
C	-2.270756	0.626887	-0.005940
C	-0.842458	1.155897	-0.186058
O	-2.504573	-0.566186	-0.086918
N	0.010349	-0.013699	-0.106572
H	-0.593193	1.843350	0.626620
C	-0.694618	1.899869	-1.525191
H	-0.494224	-0.887849	-0.202023
H	-1.411483	2.719203	-1.574120
H	0.303008	2.333206	-1.577833
O	-4.446488	1.447586	-2.162771
H	-4.965673	1.378145	-2.975790
H	-5.180375	1.938317	0.806991
S	-0.851991	0.846956	-2.980606
H	-2.145688	0.542389	-2.822217
C	1.327884	0.023803	-0.076181
O	1.960956	1.102573	-0.017948
C	2.073697	-1.295127	-0.136705
H	1.383860	-2.119802	-0.312376
H	2.708703	-1.236362	-1.025479
C	2.919165	-1.630952	1.107159
H	3.595816	-2.448169	0.848662
H	2.283469	-2.010976	1.906158
C	3.726045	-0.474977	1.706030
H	3.063517	0.184103	2.272334
N	4.313960	0.398045	0.645434
H	4.860908	-0.131983	-0.029686
H	3.429928	0.846162	0.183010
C	4.777019	-0.980238	2.687966
O	4.608613	-1.924851	3.396171
O	5.879737	-0.208847	2.671461
H	6.498619	-0.538212	3.339163
H	4.924685	1.104325	1.051932

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	1.445652
N1	C7	1.347921
N1	H2	1.004952
C3	C5	1.521510
C3	H18	1.089871
C3	H4	1.089179
C5	O16	1.350901
C5	O6	1.195921
C7	C8	1.533731
C7	O9	1.218463
C8	C12	1.539035
C8	N10	1.449673
C8	H11	1.093238
N10	C21	1.318419
N10	H13	1.013826
C12	S19	1.803226
C12	H14	1.089770
C12	H15	1.088949
O16	H17	0.967148
S19	H20	1.338469
C21	C23	1.516402
C21	O22	1.252165
C23	C26	1.541036
C23	H25	1.093894
C23	H24	1.089415
C26	C29	1.531659
C26	H27	1.092026
C26	H28	1.089462
C29	C34	1.524478
C29	N31	1.494214
C29	H30	1.092717
N31	H33	1.093690
N31	H38	1.018360
N31	H32	1.017776
C34	O36	1.345847
C34	O35	1.192564
O36	H37	0.968154

Total SCF energy

	Value	Units
Total Energy	-1406.24382046	Eh
Nuclear Repulsion	1753.22359719	Eh
Electronic Energy	-3159.46741765	Eh
One Electron Energy	-5391.09737704	Eh
Two Electron Energy	2231.62995939	Eh
Potential Energy	-2806.88510361	Eh
Kinetic Energy	1400.64128316	Eh
Virial Ratio	2.00399998
Dispersion correction	-0.077559172	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.05103	-4.96988	5.08116
y	0.87419	0.03246	0.90665
z	2.08461	-0.85791	1.22671
μ [Debye]			13.48470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24382046	Eh
Final Single Point Energy	-1406.3263258
Nuclear Repulsion	1753.22359719	Eh
Zero point vibrational energy	0.30952048	Eh
Dispersion correction	-0.077559172	Eh


Total enthalpy	-1405.99306367	Eh
Final Gibbs free energy	-1406.05972819	Eh

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