/GSH GSH-H_cc_259_OptFreq

Title:	/GSH GSH-H_cc_259_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303248
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_cc_259_OptFreq
N	-1.266751	-1.435904	-2.380425
H	-1.260147	-2.111394	-3.129799
C	-1.144801	-0.060964	-2.765268
H	-1.699452	0.095920	-3.695122
C	0.299703	0.364629	-3.010613
O	1.216953	-0.425472	-3.019780
C	-0.905967	-2.007853	-1.183604
C	-0.857679	-1.151610	0.093592
O	-0.690896	-3.196643	-1.108857
N	0.008754	0.015085	-0.005740
H	-0.482815	-1.839667	0.852927
C	-2.256308	-0.699148	0.517194
H	-0.392604	0.920538	0.187921
H	-2.171047	-0.176848	1.470744
H	-2.678658	-0.016111	-0.222151
O	0.530199	1.650008	-3.237650
H	-0.272909	2.182113	-3.195739
H	-1.586239	0.609561	-2.027694
S	-3.327434	-2.150695	0.696222
H	-4.392964	-1.467073	1.127300
C	1.374651	0.020172	-0.001274
O	1.987314	1.073711	0.021691
C	2.071672	-1.326979	-0.061023
H	1.747442	-1.928981	0.791223
H	1.719313	-1.874311	-0.938602
C	3.595316	-1.219809	-0.018335
H	4.024220	-2.226246	-0.040931
H	3.912776	-0.769587	0.921339
C	4.230827	-0.372208	-1.115387
H	3.859527	0.650809	-1.035953
N	3.853281	-0.850035	-2.490982
H	3.945892	-1.862691	-2.568612
H	2.868971	-0.593366	-2.724268
C	5.747264	-0.324103	-0.970681
O	6.309711	-0.301898	0.079522
O	6.360928	-0.270269	-2.172903
H	7.314430	-0.189115	-2.028979
H	4.477428	-0.434463	-3.183206

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	1.432981
N1	C7	1.374653
N1	H2	1.008906
C3	C5	1.525751
C3	H4	1.094020
C3	H18	1.090177
C5	O16	1.325471
C5	O6	1.210657
C7	C8	1.538413
C7	O9	1.210398
C8	C12	1.529812
C8	N10	1.456623
C8	H11	1.091116
N10	C21	1.365914
N10	H13	1.009177
C12	S19	1.812829
C12	H15	1.091581
C12	H14	1.090561
O16	H17	0.964300
S19	H20	1.337356
C21	C23	1.517967
C21	O22	1.218945
C23	C26	1.528005
C23	H25	1.092645
C23	H24	1.092637
C26	C29	1.525065
C26	H27	1.094251
C26	H28	1.089251
C29	C34	1.524085
C29	N31	1.504367
C29	H30	1.091209
N31	H33	1.043632
N31	H38	1.020507
N31	H32	1.019841
C34	O36	1.350859
C34	O35	1.191539
O36	H37	0.967712

Total SCF energy

	Value	Units
Total Energy	-1406.22046278	Eh
Nuclear Repulsion	1870.37919278	Eh
Electronic Energy	-3276.59965555	Eh
One Electron Energy	-5624.48263136	Eh
Two Electron Energy	2347.88297580	Eh
Potential Energy	-2806.85394391	Eh
Kinetic Energy	1400.63348113	Eh
Virial Ratio	2.00398890
Dispersion correction	-0.082224362	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.93922	1.96341	1.02420
y	1.60767	-0.23687	1.37080
z	-0.88122	-1.61263	-2.49385
μ [Debye]			7.68756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22046278	Eh
Final Single Point Energy	-1406.30720649
Nuclear Repulsion	1870.37919278	Eh
Zero point vibrational energy	0.30999868	Eh
Dispersion correction	-0.082224362	Eh


Total enthalpy	-1405.97294045	Eh
Final Gibbs free energy	-1406.03939918	Eh

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