/GSH GSH-H_ct_291_OptFreq

Title:	/GSH GSH-H_ct_291_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302850
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_291_OptFreq
N	-3.373414	-1.223577	0.134323
H	-3.197889	-2.158779	-0.188407
C	-4.724825	-0.848936	0.489118
H	-4.892274	0.200675	0.251605
C	-5.075680	-1.031411	1.958682
O	-6.108793	-0.661675	2.432605
C	-2.337270	-0.442525	0.496164
C	-0.940643	-1.063825	0.358470
O	-2.464640	0.670456	0.973105
N	-0.050287	0.047523	0.116288
H	-0.925422	-1.767538	-0.478769
C	-0.695325	-1.863088	1.670680
H	-0.479284	0.951889	0.278090
H	-1.644661	-2.267311	2.021333
H	-0.035352	-2.712363	1.498899
O	-4.115494	-1.670145	2.665631
H	-4.443058	-1.736076	3.572952
H	-5.431103	-1.438755	-0.094719
S	0.060719	-0.918552	3.012977
H	-0.724854	0.163983	2.930118
C	1.297395	0.061207	0.113510
O	1.921382	1.112610	0.184305
C	2.042397	-1.257944	0.032325
H	1.737778	-1.901362	0.859438
H	1.742760	-1.784606	-0.876988
C	3.559694	-1.078924	0.023259
H	3.873577	-0.628444	-0.917066
H	4.016249	-2.068723	0.067266
C	4.164050	-0.210491	1.138066
H	5.149332	-0.607342	1.396353
N	3.384446	-0.169124	2.423289
H	2.366196	-0.280888	2.306437
H	3.701309	-0.854935	3.103721
C	4.409011	1.268616	0.822115
O	4.288087	2.108018	1.679065
O	4.878235	1.464207	-0.394940
H	5.046634	2.409334	-0.517570
H	3.545079	0.792056	2.782937

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	1.446564
N1	C7	1.347058
N1	H2	1.004772
C3	C5	1.521846
C3	H18	1.089762
C3	H4	1.089098
C5	O16	1.352670
C5	O6	1.195253
C7	C8	1.534777
C7	O9	1.217548
C8	C12	1.555923
C8	N10	1.444465
C8	H11	1.093807
N10	C21	1.347754
N10	H13	1.013951
C12	S19	1.807073
C12	H14	1.089767
C12	H15	1.089193
O16	H17	0.966890
S19	H20	1.340102
C21	C23	1.517161
C21	O22	1.224671
C23	C26	1.527848
C23	H25	1.092706
C23	H24	1.091282
C26	C29	1.536950
C26	H28	1.090908
C26	H27	1.088883
C29	C34	1.532184
C29	N31	1.503759
C29	H30	1.093153
N31	H38	1.038757
N31	H32	1.031009
N31	H33	1.016723
C34	O36	1.318958
C34	O35	1.205646
O36	H37	0.967813

Total SCF energy

	Value	Units
Total Energy	-1406.22610532	Eh
Nuclear Repulsion	1836.50909329	Eh
Electronic Energy	-3242.73519861	Eh
One Electron Energy	-5557.14829894	Eh
Two Electron Energy	2314.41310033	Eh
Potential Energy	-2806.87115841	Eh
Kinetic Energy	1400.64505309	Eh
Virial Ratio	2.00398463
Dispersion correction	-0.082199356	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	8.48632	-4.72442	3.76190
y	-9.51604	6.91508	-2.60096
z	-2.78102	2.59326	-0.18776
μ [Debye]			11.63470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22610532	Eh
Final Single Point Energy	-1406.31374884
Nuclear Repulsion	1836.50909329	Eh
Zero point vibrational energy	0.31088613	Eh
Dispersion correction	-0.082199356	Eh


Total enthalpy	-1405.97833921	Eh
Final Gibbs free energy	-1406.04405646	Eh

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