/GSH GSH-H_cc_239_OptFreq

Title:	/GSH GSH-H_cc_239_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303268
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_239_OptFreq
N	-1.497602	-1.626270	-2.279916
H	-1.371507	-2.279536	-3.038716
C	-2.037603	-0.316021	-2.598687
H	-1.498574	0.471773	-2.078994
C	-3.530395	-0.124421	-2.315500
O	-4.013570	0.966760	-2.279702
C	-0.925628	-2.051739	-1.120619
C	-0.881656	-1.138766	0.120543
O	-0.402394	-3.156759	-1.067207
N	0.027822	-0.021514	-0.087664
H	-0.498148	-1.796308	0.903199
C	-2.245367	-0.638318	0.593466
H	-0.340827	0.909179	0.050092
H	-2.638362	0.140527	-0.056014
H	-2.947901	-1.471005	0.610534
O	-4.257243	-1.236343	-2.120989
H	-3.691813	-2.015983	-2.159748
H	-1.896403	-0.135963	-3.665565
S	-2.029915	0.044484	2.261308
H	-3.257048	0.564611	2.367872
C	1.396202	-0.071302	-0.104573
O	2.075500	0.928342	-0.170712
C	2.048968	-1.448289	-0.113285
H	2.941223	-1.348523	0.508342
H	1.403493	-2.215247	0.311966
C	2.415753	-1.820556	-1.556887
H	1.594815	-1.583225	-2.233070
H	3.278060	-1.238044	-1.893728
C	2.671299	-3.313532	-1.709418
H	1.765557	-3.861645	-1.439582
N	3.791318	-3.784813	-0.811092
H	4.388053	-4.394397	-1.399721
H	4.359763	-3.003801	-0.482681
C	3.106876	-3.738786	-3.107857
O	4.110701	-4.382686	-3.287684
O	2.266426	-3.334841	-4.042348
H	2.579391	-3.641229	-4.906931
H	3.453574	-4.298444	0.000632

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	1.452573
N1	C7	1.360936
N1	H2	1.009175
C3	C5	1.531448
C3	H18	1.091140
C3	H4	1.086854
C5	O16	1.342577
C5	O6	1.193908
C7	C8	1.541407
C7	O9	1.223804
C8	C12	1.527682
C8	N10	1.455593
C8	H11	1.091783
N10	C21	1.369390
N10	H13	1.010479
C12	S19	1.815030
C12	H15	1.089593
C12	H14	1.087598
O16	H17	0.963873
S19	H20	1.337065
C21	C23	1.523900
C21	O22	1.210417
C23	C26	1.535285
C23	H24	1.092013
C23	H25	1.088899
C26	C29	1.522349
C26	H28	1.093780
C26	H27	1.089720
C29	C34	1.525188
C29	N31	1.511138
C29	H30	1.092524
N31	H32	1.036421
N31	H33	1.020276
N31	H38	1.018226
C34	O36	1.320152
C34	O35	1.206072
O36	H37	0.969188

Total SCF energy

	Value	Units
Total Energy	-1406.19461759	Eh
Nuclear Repulsion	1843.64400154	Eh
Electronic Energy	-3249.83861913	Eh
One Electron Energy	-5570.01633354	Eh
Two Electron Energy	2320.17771441	Eh
Potential Energy	-2806.79760011	Eh
Kinetic Energy	1400.60298252	Eh
Virial Ratio	2.00399231
Dispersion correction	-0.080314285	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.44934	-3.24509	4.20425
y	-4.93199	0.93847	-3.99351
z	1.05323	-1.85526	-0.80203
μ [Debye]			14.87920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.19461759	Eh
Final Single Point Energy	-1406.28099336
Nuclear Repulsion	1843.64400154	Eh
Zero point vibrational energy	0.30999513	Eh
Dispersion correction	-0.080314285	Eh


Total enthalpy	-1405.94540913	Eh
Final Gibbs free energy	-1406.01245033	Eh

Report data

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