/GSH GSH-H_tt_196_OptFreq

Title:	/GSH GSH-H_tt_196_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302286
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_196_OptFreq
N	0.026149	3.470243	-0.943705
H	0.036908	3.818829	-0.002986
C	0.428893	4.336881	-2.019241
H	-0.223676	4.195087	-2.881886
C	1.856636	4.123479	-2.491557
O	2.688079	3.429246	-1.958674
C	-0.177270	2.154968	-1.174534
C	-0.733433	1.302330	-0.016337
O	-0.008096	1.655633	-2.273261
N	-0.041050	0.021098	-0.006290
H	-1.764585	1.083754	-0.301762
C	-0.754979	1.966687	1.360318
H	-0.544527	-0.804174	-0.280815
H	0.239105	2.313205	1.638235
H	-1.449940	2.805841	1.335753
O	2.084925	4.836697	-3.594236
H	3.007046	4.721900	-3.858877
H	0.332563	5.377621	-1.706972
S	-1.347149	0.748352	2.568246
H	-1.749232	1.629769	3.489288
C	1.285519	-0.042553	0.131756
O	1.943371	0.986231	0.347921
C	1.935117	-1.400782	0.006353
H	2.019037	-1.807646	1.017717
H	1.288385	-2.065915	-0.561336
C	3.339588	-1.369600	-0.622946
H	3.580916	-2.385911	-0.932696
H	4.082748	-1.095954	0.130019
C	3.549474	-0.450095	-1.835270
H	4.400545	-0.807163	-2.419428
N	3.876806	0.944532	-1.386956
H	3.243604	1.153939	-0.567984
H	4.849087	1.027224	-1.103661
C	2.356076	-0.421847	-2.791505
O	1.563387	-1.313432	-2.871952
O	2.346541	0.692834	-3.527043
H	1.478355	0.776372	-3.949164
H	3.663780	1.652919	-2.096512

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	1.438764
N1	C7	1.350781
N1	H2	1.003285
C3	C5	1.518905
C3	H4	1.090921
C3	H18	1.090840
C5	O16	1.332928
C5	O6	1.207154
C7	C8	1.541989
C7	O9	1.218670
C8	C12	1.528729
C8	N10	1.456383
C8	H11	1.092024
N10	C21	1.335250
N10	H13	1.004951
C12	S19	1.814964
C12	H15	1.089841
C12	H14	1.088814
O16	H17	0.966189
S19	H20	1.336744
C21	C23	1.510791
C21	O22	1.240118
C23	C26	1.539327
C23	H24	1.093361
C23	H25	1.087628
C26	C29	1.535992
C26	H28	1.092760
C26	H27	1.089528
C29	C34	1.529504
C29	N31	1.501038
C29	H30	1.092273
N31	H32	1.056178
N31	H38	1.025018
N31	H33	1.016083
C34	O36	1.335523
C34	O35	1.195722
O36	H37	0.968975

Total SCF energy

	Value	Units
Total Energy	-1406.25676160	Eh
Nuclear Repulsion	1959.50382616	Eh
Electronic Energy	-3365.76058776	Eh
One Electron Energy	-5803.31819750	Eh
Two Electron Energy	2437.55760975	Eh
Potential Energy	-2807.76224733	Eh
Kinetic Energy	1401.50548573	Eh
Virial Ratio	2.00339012
Dispersion correction	-0.083267013	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.00713	-2.86378	2.14335
y	-1.32088	1.91200	0.59112
z	3.91801	-3.99651	-0.07850
μ [Debye]			5.65487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.2567616	Eh
Final Single Point Energy	-1406.34002749
Nuclear Repulsion	1959.50382616	Eh
Zero point vibrational energy	0.31043463	Eh
Dispersion correction	-0.083267013	Eh


Total enthalpy	-1406.00723182	Eh
Final Gibbs free energy	-1406.07721155	Eh

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