/GSH GSH-H_ct_203_OptFreq

Title:	/GSH GSH-H_ct_203_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302934
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_ct_203_OptFreq
N	-0.383758	-0.921067	2.729226
H	-0.709655	0.022452	2.613247
C	0.049677	-1.346931	4.030291
H	-0.679137	-1.084911	4.799662
C	1.394184	-0.777068	4.439043
O	2.132981	-0.132429	3.724888
C	-0.358011	-1.751433	1.648865
C	-0.863071	-1.100497	0.346526
O	0.036656	-2.896991	1.703012
N	0.029776	-0.004866	-0.038458
H	-1.814278	-0.616382	0.577882
C	-1.142767	-2.118555	-0.754038
H	-0.376748	0.914819	-0.121175
H	-0.253653	-2.668281	-1.050343
H	-1.848854	-2.855298	-0.370542
O	1.672971	-1.079777	5.699488
H	2.533495	-0.710925	5.940297
H	0.139086	-2.435382	4.026444
S	-1.934496	-1.366609	-2.192472
H	-0.852346	-0.740010	-2.667428
C	1.373751	-0.003758	-0.092353
O	1.977392	1.077295	-0.145088
C	2.132754	-1.311208	-0.170286
H	1.465556	-2.166034	-0.140265
H	2.604717	-1.300044	-1.155922
C	3.200536	-1.548997	0.904699
H	3.670146	-2.504807	0.672846
H	2.730068	-1.661195	1.881217
C	4.339691	-0.538395	1.033020
H	5.088427	-0.949353	1.715131
N	3.873263	0.754602	1.622681
H	3.164745	1.144400	0.946769
H	3.398760	0.584706	2.517066
C	5.059650	-0.281231	-0.287603
O	5.154589	-1.097055	-1.154417
O	5.606622	0.945314	-0.318018
H	6.075857	1.055831	-1.157101
H	4.641729	1.410961	1.737388

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	1.435965
N1	C7	1.362846
N1	H2	1.004932
C3	C5	1.516417
C3	H18	1.092124
C3	H4	1.091676
C5	O16	1.325925
C5	O6	1.213012
C7	C8	1.541068
C7	O9	1.212847
C8	C12	1.525094
C8	N10	1.464853
C8	H11	1.092102
N10	C21	1.345056
N10	H13	1.008922
C12	S19	1.805921
C12	H15	1.090146
C12	H14	1.086517
O16	H17	0.966717
S19	H20	1.337632
C21	C23	1.513798
C21	O22	1.239290
C23	C26	1.533719
C23	H25	1.092864
C23	H24	1.084796
C26	C29	1.528220
C26	H27	1.089891
C26	H28	1.089732
C29	C34	1.525949
C29	N31	1.495693
C29	H30	1.093054
N31	H32	1.053944
N31	H33	1.026617
N31	H38	1.017106
C34	O36	1.343323
C34	O35	1.194131
O36	H37	0.967706

Total SCF energy

	Value	Units
Total Energy	-1406.24678054	Eh
Nuclear Repulsion	1875.88459793	Eh
Electronic Energy	-3282.13137847	Eh
One Electron Energy	-5635.43909700	Eh
Two Electron Energy	2353.30771854	Eh
Potential Energy	-2806.91368301	Eh
Kinetic Energy	1400.66690247	Eh
Virial Ratio	2.00398373
Dispersion correction	-0.081130946	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.96949	-0.22833	1.74116
y	-0.39320	2.23826	1.84506
z	3.39617	-1.00704	2.38913
μ [Debye]			8.85766

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24678054	Eh
Final Single Point Energy	-1406.33271975
Nuclear Repulsion	1875.88459793	Eh
Zero point vibrational energy	0.31078623	Eh
Dispersion correction	-0.081130946	Eh


Total enthalpy	-1405.99803375	Eh
Final Gibbs free energy	-1406.06394742	Eh

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