/GSH GSH-H_tt_302_OptFreq

Title:	/GSH GSH-H_tt_302_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302186
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_302_OptFreq
N	0.200083	2.088426	-1.961465
H	0.105551	1.134072	-2.263709
C	1.098361	2.944323	-2.720211
H	1.130557	2.599919	-3.750686
C	2.506486	2.840714	-2.129291
O	3.309426	2.013176	-2.503482
C	-0.055677	2.372762	-0.658897
C	-0.719677	1.234436	0.133084
O	0.179804	3.463494	-0.169406
N	0.073903	0.009539	0.015824
H	-1.672409	1.034193	-0.368113
C	-1.033261	1.628498	1.577700
H	-0.402971	-0.868684	0.131196
H	-1.529149	2.597721	1.576326
H	-1.731774	0.901789	1.995681
O	2.796879	3.670595	-1.137559
H	1.977440	4.066682	-0.790930
H	0.733483	3.970758	-2.693282
S	0.361345	1.652224	2.720821
H	0.980463	2.705084	2.177489
C	1.423481	0.017503	0.013292
O	2.064092	1.061794	-0.012268
C	2.141817	-1.310599	-0.106449
H	1.493360	-2.147713	0.155646
H	2.364917	-1.423562	-1.173525
C	3.429903	-1.419222	0.725422
H	3.979204	-2.302232	0.389422
H	3.181752	-1.604166	1.770350
C	4.376774	-0.214658	0.739568
H	3.928627	0.603088	1.303565
N	4.645885	0.357571	-0.618494
H	4.879220	-0.355441	-1.307895
H	3.818917	0.885291	-0.954944
C	5.682900	-0.575000	1.442229
O	5.746182	-1.332837	2.360930
O	6.728782	0.097302	0.923396
H	7.521930	-0.119722	1.433919
H	5.431168	1.008686	-0.583838

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	1.454358
N1	C7	1.357551
N1	H2	1.005524
C3	C5	1.530600
C3	H18	1.089693
C3	H4	1.086982
C5	O16	1.325354
C5	O6	1.212250
C7	C8	1.537503
C7	O9	1.218503
C8	C12	1.529881
C8	N10	1.464203
C8	H11	1.094986
N10	C21	1.349604
N10	H13	1.005980
C12	S19	1.803390
C12	H15	1.091208
C12	H14	1.088715
O16	H17	0.973918
S19	H20	1.336799
C21	C23	1.514661
C21	O22	1.225390
C23	C26	1.537197
C23	H25	1.095986
C23	H24	1.090848
C26	C29	1.532233
C26	H27	1.092856
C26	H28	1.089797
C29	C34	1.526284
C29	N31	1.498065
C29	H30	1.089788
N31	H33	1.037094
N31	H38	1.020696
N31	H32	1.018874
C34	O36	1.347237
C34	O35	1.192616
O36	H37	0.967893

Total SCF energy

	Value	Units
Total Energy	-1406.23480048	Eh
Nuclear Repulsion	1941.04072545	Eh
Electronic Energy	-3347.27552593	Eh
One Electron Energy	-5766.31761068	Eh
Two Electron Energy	2419.04208475	Eh
Potential Energy	-2806.90244668	Eh
Kinetic Energy	1400.66764620	Eh
Virial Ratio	2.00397464
Dispersion correction	-0.083699840	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.94621	3.60023	0.65402
y	-6.37746	4.28214	-2.09532
z	-4.40711	2.67900	-1.72810
μ [Debye]			7.10089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23480048	Eh
Final Single Point Energy	-1406.325477
Nuclear Repulsion	1941.04072545	Eh
Zero point vibrational energy	0.31111081	Eh
Dispersion correction	-0.083699840	Eh


Total enthalpy	-1405.98969423	Eh
Final Gibbs free energy	-1406.05409653	Eh

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