/GSH GSH-H_ct_233_OptFreq

Title:	/GSH GSH-H_ct_233_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302906
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_233_OptFreq
N	-1.253369	-2.171450	2.718780
H	-2.066283	-2.550854	2.255252
C	-0.835177	-2.700905	4.000242
H	-0.575280	-1.899418	4.688585
C	0.372558	-3.621002	3.896736
O	1.210548	-3.732926	4.742867
C	-0.402789	-1.431450	2.003454
C	-0.832159	-1.078823	0.566553
O	0.671717	-1.054463	2.474685
N	-0.000411	-0.009737	0.040865
H	-1.840756	-0.666105	0.629897
C	-0.918914	-2.288287	-0.388598
H	-0.398540	0.916334	0.097384
H	-1.109896	-1.888470	-1.384009
H	0.011102	-2.846687	-0.437338
O	0.378806	-4.334027	2.745671
H	1.120222	-4.951663	2.803540
H	-1.659376	-3.271364	4.429965
S	-2.266814	-3.446916	-0.038170
H	-1.550953	-4.323129	0.676177
C	1.359068	0.040533	0.018655
O	1.929336	1.126994	0.037314
C	2.165670	-1.242208	-0.110120
H	1.699101	-2.064510	0.426174
H	2.161059	-1.500777	-1.172903
C	3.613283	-1.070296	0.349320
H	4.062171	-0.208215	-0.147587
H	4.187009	-1.949308	0.057436
C	3.761370	-0.925322	1.864453
H	3.311024	-1.781532	2.372108
N	3.077084	0.299138	2.387044
H	3.659805	0.706662	3.125443
H	2.938145	0.975653	1.620431
C	5.211375	-0.824460	2.327289
O	5.595838	0.054451	3.053220
O	5.954178	-1.818582	1.859077
H	6.855338	-1.724931	2.200782
H	2.137740	0.042700	2.718151

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	1.448224
N1	C7	1.335207
N1	H2	1.009770
C3	C5	1.521813
C3	H18	1.090591
C3	H4	1.088000
C5	O16	1.354029
C5	O6	1.196115
C7	C8	1.540581
C7	O9	1.232372
C8	C12	1.543581
C8	N10	1.452962
C8	H11	1.091612
N10	C21	1.360589
N10	H13	1.009608
C12	S19	1.811644
C12	H14	1.089574
C12	H15	1.085871
O16	H17	0.966706
S19	H20	1.338095
C21	C23	1.520728
C21	O22	1.227172
C23	C26	1.528471
C23	H25	1.093795
C23	H24	1.086958
C26	C29	1.529240
C26	H27	1.091605
C26	H28	1.089504
C29	C34	1.525420
C29	N31	1.496880
C29	H30	1.092529
N31	H33	1.031829
N31	H38	1.028474
N31	H32	1.025121
C34	O36	1.326370
C34	O35	1.203026
O36	H37	0.968309

Total SCF energy

	Value	Units
Total Energy	-1406.24760158	Eh
Nuclear Repulsion	1898.80171567	Eh
Electronic Energy	-3305.04931725	Eh
One Electron Energy	-5680.64586935	Eh
Two Electron Energy	2375.59655210	Eh
Potential Energy	-2806.91864524	Eh
Kinetic Energy	1400.67104365	Eh
Virial Ratio	2.00398135
Dispersion correction	-0.082127293	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.38038	-0.06036	0.32002
y	0.48512	-0.53821	-0.05309
z	-4.34361	4.04519	-0.29842
μ [Debye]			1.12038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24760158	Eh
Final Single Point Energy	-1406.33589025
Nuclear Repulsion	1898.80171567	Eh
Zero point vibrational energy	0.31162565	Eh
Dispersion correction	-0.082127293	Eh


Total enthalpy	-1406.00000559	Eh
Final Gibbs free energy	-1406.06512459	Eh

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