/GSH GSH-H_tt_376_OptFreq

Title:	/GSH GSH-H_tt_376_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302121
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_tt_376_OptFreq
N	-2.755362	2.159585	1.171370
H	-3.120848	2.457589	0.284070
C	-3.479237	2.566012	2.363070
H	-3.768697	1.692234	2.949113
C	-4.736130	3.349662	2.048923
O	-5.474727	3.764701	2.891232
C	-1.674975	1.384651	1.247483
C	-0.965878	1.059993	-0.080585
O	-1.259269	1.006598	2.347348
N	-0.038420	-0.038192	0.051894
H	-0.367241	1.946953	-0.307909
C	-1.920893	0.792624	-1.246090
H	-0.406107	-0.960349	-0.111050
H	-2.549844	1.656928	-1.455523
H	-1.321470	0.600801	-2.133756
O	-4.929172	3.530005	0.723617
H	-5.744363	4.037985	0.614469
H	-2.852846	3.187496	3.005892
S	-2.941898	-0.665923	-0.873432
H	-3.209619	-1.004613	-2.138426
C	1.293199	0.189682	0.254654
O	1.741672	1.306468	0.389081
C	2.238796	-1.009740	0.243325
H	2.616480	-1.070876	-0.780842
H	3.086949	-0.715738	0.862143
C	1.742371	-2.403621	0.639637
H	2.516601	-3.119038	0.345508
H	0.837098	-2.679706	0.088081
C	1.480618	-2.591853	2.139921
H	2.371482	-2.401037	2.735346
N	1.004858	-4.001568	2.375484
H	-0.031550	-3.915091	2.306331
H	1.366116	-4.665424	1.692842
C	0.292130	-1.730696	2.576036
O	-0.819015	-2.225352	2.516423
O	0.628398	-0.526573	2.884073
H	-0.164877	0.125672	2.728977
H	1.231202	-4.335263	3.311665

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	1.452352
N1	C7	1.331748
N1	H2	1.004832
C3	C5	1.514125
C3	H18	1.091709
C3	H4	1.091202
C5	O16	1.351379
C5	O6	1.194683
C7	C8	1.540125
C7	O9	1.235086
C8	C12	1.530340
C8	N10	1.443516
C8	H11	1.093956
N10	C21	1.366107
N10	H13	1.006041
C12	S19	1.818979
C12	H14	1.089249
C12	H15	1.088143
O16	H17	0.966692
S19	H20	1.336636
C21	C23	1.527382
C21	O22	1.210954
C23	C26	1.531798
C23	H24	1.093298
C23	H25	1.090292
C26	C29	1.534535
C26	H28	1.095425
C26	H27	1.094425
C29	C34	1.531108
C29	N31	1.506364
C29	H30	1.088384
N31	H32	1.042306
N31	H38	1.019323
N31	H33	1.018436
C34	O36	1.287585
C34	O35	1.217736
O36	H37	1.038635

Total SCF energy

	Value	Units
Total Energy	-1406.22632715	Eh
Nuclear Repulsion	1869.68097546	Eh
Electronic Energy	-3275.90730260	Eh
One Electron Energy	-5624.12819775	Eh
Two Electron Energy	2348.22089515	Eh
Potential Energy	-2806.85029500	Eh
Kinetic Energy	1400.62396785	Eh
Virial Ratio	2.00399990
Dispersion correction	-0.079989163	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.78485	-8.35092	2.43393
y	-12.44960	7.23735	-5.21225
z	-5.73394	4.83091	-0.90304
μ [Debye]			14.80082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22632715	Eh
Final Single Point Energy	-1406.31227671
Nuclear Repulsion	1869.68097546	Eh
Zero point vibrational energy	0.30862327	Eh
Dispersion correction	-0.079989163	Eh


Total enthalpy	-1405.97984198	Eh
Final Gibbs free energy	-1406.04550594	Eh

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