/GSH GSH-H_ct_229_OptFreq

Title:	/GSH GSH-H_ct_229_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302910
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_ct_229_OptFreq
N	-2.158521	-2.082818	-2.116013
H	-2.994545	-1.914416	-1.585426
C	-2.330171	-2.356518	-3.519452
H	-1.405668	-2.778086	-3.915156
C	-2.679568	-1.083170	-4.293208
O	-2.882573	-0.029567	-3.764253
C	-0.995485	-1.540962	-1.674929
C	-0.957839	-1.077949	-0.200497
O	0.004600	-1.496472	-2.371793
N	-0.039020	0.020973	-0.017595
H	-0.604310	-1.945943	0.365523
C	-2.316182	-0.681053	0.385722
H	-0.452491	0.943702	-0.073813
H	-3.024673	-1.507554	0.327856
H	-2.180176	-0.475556	1.447745
O	-2.763378	-1.220637	-5.625238
H	-2.581337	-2.124263	-5.902288
H	-3.128832	-3.088934	-3.656292
S	-3.012066	0.844842	-0.298186
H	-3.006137	0.494652	-1.594423
C	1.310000	0.007163	-0.046063
O	1.963026	1.039528	-0.009037
C	2.040502	-1.325421	-0.110396
H	2.300955	-1.607541	0.912893
H	1.430068	-2.115381	-0.538042
C	3.332513	-1.162849	-0.909423
H	3.847027	-2.129942	-0.926144
H	3.980038	-0.435062	-0.417831
C	3.091726	-0.722797	-2.356677
H	2.307036	-1.303902	-2.838899
N	4.386093	-0.952904	-3.122519
H	5.096168	-0.305684	-2.768580
H	4.717520	-1.909721	-3.000880
C	2.772331	0.765982	-2.551227
O	1.742343	1.186258	-2.970129
O	3.873409	1.497647	-2.279954
H	3.640107	2.435826	-2.309490
H	4.270854	-0.772732	-4.120770

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	1.440145
N1	C7	1.356767
N1	H2	1.004399
C3	C5	1.530422
C3	H18	1.092254
C3	H4	1.090416
C5	O16	1.341725
C5	O6	1.196279
C7	C8	1.545881
C7	O9	1.219741
C8	C12	1.531755
C8	N10	1.444061
C8	H11	1.094886
N10	C21	1.349391
N10	H13	1.012693
C12	S19	1.811171
C12	H15	1.090238
C12	H14	1.090143
O16	H17	0.962515
S19	H20	1.342721
C21	C23	1.521036
C21	O22	1.222126
C23	C26	1.527798
C23	H24	1.092954
C23	H25	1.086070
C26	C29	1.531721
C26	H27	1.095570
C26	H28	1.091158
C29	C34	1.535033
C29	N31	1.521463
C29	H30	1.089018
N31	H32	1.023901
N31	H38	1.020905
N31	H33	1.019872
C34	O36	1.349554
C34	O35	1.188691
O36	H37	0.967203

Total SCF energy

	Value	Units
Total Energy	-1406.20793047	Eh
Nuclear Repulsion	1882.39898298	Eh
Electronic Energy	-3288.60691345	Eh
One Electron Energy	-5650.78566128	Eh
Two Electron Energy	2362.17874783	Eh
Potential Energy	-2806.83907225	Eh
Kinetic Energy	1400.63114178	Eh
Virial Ratio	2.00398163
Dispersion correction	-0.081170645	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	10.66882	-5.83487	4.83395
y	-12.12015	8.42430	-3.69584
z	2.37503	-3.83422	-1.45920
μ [Debye]			15.90515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20793047	Eh
Final Single Point Energy	-1406.29458939
Nuclear Repulsion	1882.39898298	Eh
Zero point vibrational energy	0.3106628	Eh
Dispersion correction	-0.081170645	Eh


Total enthalpy	-1405.95890782	Eh
Final Gibbs free energy	-1406.02485829	Eh

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