/GSH GSH-H_cc_068_OptFreq

Title:	/GSH GSH-H_cc_068_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303437
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_068_OptFreq
N	-0.504499	-1.564680	2.363806
H	-0.305292	-2.242907	3.082907
C	-0.872016	-0.239536	2.778147
H	-1.511812	0.248484	2.043916
C	0.306356	0.686727	3.045211
O	1.476093	0.407544	2.926355
C	-0.523629	-2.105365	1.109630
C	-0.847161	-1.171941	-0.069888
O	-0.291272	-3.280809	0.930194
N	0.057901	-0.028105	-0.136251
H	-1.835081	-0.746433	0.127628
C	-0.932606	-1.941147	-1.386928
H	-0.340453	0.844893	-0.450093
H	0.045921	-2.329071	-1.667426
H	-1.590467	-2.799970	-1.279520
O	-0.133571	1.877493	3.446713
H	0.620620	2.452393	3.632200
H	-1.460313	-0.284022	3.697771
S	-1.475376	-0.884387	-2.751544
H	-2.785109	-0.935236	-2.481825
C	1.398463	0.000632	-0.042445
O	1.989358	1.084106	-0.144059
C	2.151571	-1.273137	0.279394
H	2.057946	-1.408991	1.360297
H	1.660246	-2.138163	-0.161030
C	3.623379	-1.316606	-0.152133
H	3.696178	-1.409105	-1.235579
H	4.043778	-2.230420	0.269444
C	4.529646	-0.138628	0.229915
H	5.529350	-0.507006	0.471197
N	4.027603	0.615039	1.423004
H	3.133930	1.052370	1.090453
H	3.817792	0.017043	2.219844
C	4.714003	0.853366	-0.922271
O	4.672412	0.547778	-2.073278
O	5.011073	2.080189	-0.456988
H	5.150220	2.669308	-1.211443
H	4.680250	1.345509	1.699328

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	1.436229
N1	C7	1.365893
N1	H2	1.008356
C3	C5	1.522448
C3	H18	1.092603
C3	H4	1.089311
C5	O16	1.331414
C5	O6	1.208451
C7	C8	1.538576
C7	O9	1.211551
C8	C12	1.527604
C8	N10	1.460103
C8	H11	1.093643
N10	C21	1.344147
N10	H13	1.009608
C12	S19	1.809287
C12	H14	1.089348
C12	H15	1.087150
O16	H17	0.966292
S19	H20	1.338183
C21	C23	1.514345
C21	O22	1.238305
C23	C26	1.534381
C23	H24	1.093423
C23	H25	1.087954
C26	C29	1.534572
C26	H28	1.090650
C26	H27	1.089822
C29	C34	1.531526
C29	N31	1.497839
C29	H30	1.092395
N31	H32	1.049047
N31	H33	1.018123
N31	H38	1.017787
C34	O36	1.345301
C34	O35	1.191609
O36	H37	0.967277

Total SCF energy

	Value	Units
Total Energy	-1406.22597289	Eh
Nuclear Repulsion	1944.44564837	Eh
Electronic Energy	-3350.67162126	Eh
One Electron Energy	-5772.71275227	Eh
Two Electron Energy	2422.04113101	Eh
Potential Energy	-2806.88123155	Eh
Kinetic Energy	1400.65525865	Eh
Virial Ratio	2.00397722
Dispersion correction	-0.083251329	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.66224	-0.11586	1.54638
y	-3.04162	4.47203	1.43040
z	4.81013	-2.07881	2.73132
μ [Debye]			8.76734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22597289	Eh
Final Single Point Energy	-1406.31957894
Nuclear Repulsion	1944.44564837	Eh
Zero point vibrational energy	0.31077512	Eh
Dispersion correction	-0.083251329	Eh


Total enthalpy	-1405.98144165	Eh
Final Gibbs free energy	-1406.04659279	Eh

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