/GSH GSH-H_cc_052_OptFreq

Title:	/GSH GSH-H_cc_052_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303453
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_052_OptFreq
N	-1.228663	-1.483862	2.427059
H	-1.187313	-2.107960	3.219122
C	-1.825803	-0.179365	2.652378
H	-1.146808	0.624730	2.365631
C	-2.189190	0.066080	4.106054
O	-2.638889	1.104893	4.487830
C	-0.820822	-1.991056	1.255396
C	-0.912814	-1.076869	0.019394
O	-0.372468	-3.136157	1.169512
N	0.077742	0.000166	0.070862
H	-1.879785	-0.575152	0.069723
C	-0.907665	-1.878668	-1.280735
H	-0.273335	0.942212	-0.012706
H	-0.911867	-1.176714	-2.115135
H	-0.025055	-2.507181	-1.371257
O	-1.959186	-0.999076	4.897496
H	-2.233865	-0.764910	5.794652
H	-2.752755	-0.057086	2.086014
S	-2.393072	-2.889985	-1.464277
H	-2.022712	-3.855674	-0.617167
C	1.443787	-0.043248	0.037963
O	2.106766	0.973251	0.027934
C	2.134190	-1.397877	0.035615
H	1.425343	-2.212011	0.153374
H	2.590415	-1.500178	-0.954442
C	3.191292	-1.424329	1.146623
H	2.728618	-1.156548	2.097012
H	3.967701	-0.680026	0.959242
C	3.808812	-2.810167	1.350137
H	4.416791	-2.841682	2.252852
N	4.663265	-3.222145	0.176241
H	4.105264	-3.956711	-0.306259
H	4.848627	-2.445065	-0.456484
C	2.686721	-3.850681	1.384965
O	2.563758	-4.645888	0.483838
O	1.887938	-3.669155	2.406817
H	0.972941	-3.943009	2.170390
H	5.553650	-3.626104	0.461887

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	1.452259
N1	C7	1.340289
N1	H2	1.009243
C3	C5	1.518377
C3	H18	1.093142
C3	H4	1.090792
C5	O16	1.346789
C5	O6	1.194619
C7	C8	1.540098
C7	O9	1.232742
C8	C12	1.527496
C8	N10	1.464191
C8	H11	1.090544
N10	C21	1.367131
N10	H13	1.008806
C12	S19	1.806345
C12	H14	1.090404
C12	H15	1.087301
O16	H17	0.967042
S19	H20	1.336906
C21	C23	1.520422
C21	O22	1.213636
C23	C26	1.533787
C23	H25	1.094906
C23	H24	1.085885
C26	C29	1.530783
C26	H28	1.091746
C26	H27	1.090419
C29	C34	1.530677
C29	N31	1.509254
C29	H30	1.088819
N31	H32	1.041037
N31	H33	1.019094
N31	H38	1.018608
C34	O36	1.309652
C34	O35	1.208099
O36	H37	0.983927

Total SCF energy

	Value	Units
Total Energy	-1406.20906835	Eh
Nuclear Repulsion	1868.27045014	Eh
Electronic Energy	-3274.47951849	Eh
One Electron Energy	-5620.03708735	Eh
Two Electron Energy	2345.55756887	Eh
Potential Energy	-2806.81686024	Eh
Kinetic Energy	1400.60779189	Eh
Virial Ratio	2.00399918
Dispersion correction	-0.080254712	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	11.90587	-7.12744	4.77843
y	-0.70803	-0.95269	-1.66072
z	-4.21332	4.21684	0.00352
μ [Debye]			12.85844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.20906835	Eh
Final Single Point Energy	-1406.29589768
Nuclear Repulsion	1868.27045014	Eh
Zero point vibrational energy	0.30985882	Eh
Dispersion correction	-0.080254712	Eh


Total enthalpy	-1405.96165705	Eh
Final Gibbs free energy	-1406.02763786	Eh

Report data

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