/GSH GSH-H_cc_063_OptFreq

Title:	/GSH GSH-H_cc_063_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303442
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_063_OptFreq
N	-2.582493	-1.824012	-1.761946
H	-3.241181	-1.557076	-2.476378
C	-2.184201	-3.210994	-1.668753
H	-2.162584	-3.562234	-0.637681
C	-0.817035	-3.496811	-2.277018
O	0.069006	-4.072232	-1.681592
C	-1.996476	-0.776964	-1.114317
C	-0.957568	-1.114720	-0.036089
O	-2.301138	0.375782	-1.330226
N	0.014053	-0.046670	-0.001642
H	-0.452722	-2.047142	-0.265969
C	-1.678368	-1.279649	1.309947
H	-0.359222	0.889999	-0.084362
H	-2.191900	-0.355364	1.573455
H	-2.435697	-2.062307	1.237946
O	-0.691639	-3.028110	-3.511553
H	0.207296	-3.215476	-3.835555
H	-2.920388	-3.813091	-2.203121
S	-0.566391	-1.782542	2.641460
H	0.013249	-0.591145	2.825667
C	1.366097	-0.135990	0.016718
O	2.088680	0.840982	0.034251
C	2.004535	-1.520640	-0.091947
H	2.913637	-1.448860	0.510975
H	1.386872	-2.322361	0.310728
C	2.322284	-1.750830	-1.572201
H	2.993943	-0.965724	-1.934588
H	1.411865	-1.678063	-2.166681
C	2.910345	-3.126977	-1.854799
H	2.250695	-3.902451	-1.460331
N	4.244193	-3.266461	-1.156112
H	4.900112	-2.551383	-1.477322
H	4.116523	-3.149970	-0.149422
C	3.066281	-3.379564	-3.346424
O	2.152879	-3.308391	-4.116582
O	4.325824	-3.685856	-3.683191
H	4.375351	-3.840477	-4.638874
H	4.672683	-4.175662	-1.334275

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	1.446043
N1	C7	1.363506
N1	H2	1.007739
C3	C5	1.523424
C3	H18	1.090890
C3	H4	1.089471
C5	O16	1.326454
C5	O6	1.212728
C7	C8	1.534922
C7	O9	1.211717
C8	C12	1.535763
C8	N10	1.444287
C8	H11	1.084954
N10	C21	1.355116
N10	H13	1.011694
C12	S19	1.806190
C12	H15	1.091460
C12	H14	1.089704
O16	H17	0.973739
S19	H20	1.337663
C21	C23	1.528616
C21	O22	1.215281
C23	C26	1.531373
C23	H24	1.093222
C23	H25	1.089225
C26	C29	1.522977
C26	H27	1.094916
C26	H28	1.089754
C29	C34	1.520875
C29	N31	1.512207
C29	H30	1.091835
N31	H32	1.022126
N31	H33	1.021418
N31	H38	1.020780
C34	O36	1.339282
C34	O35	1.196876
O36	H37	0.969376

Total SCF energy

	Value	Units
Total Energy	-1406.21021621	Eh
Nuclear Repulsion	1893.96916998	Eh
Electronic Energy	-3300.17938620	Eh
One Electron Energy	-5671.33706215	Eh
Two Electron Energy	2371.15767595	Eh
Potential Energy	-2806.82814622	Eh
Kinetic Energy	1400.61793001	Eh
Virial Ratio	2.00399273
Dispersion correction	-0.081735534	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.84531	-1.36218	4.48313
y	-4.26581	0.62826	-3.63755
z	2.58694	-3.77793	-1.19099
μ [Debye]			14.98339

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.21021621	Eh
Final Single Point Energy	-1406.29794613
Nuclear Repulsion	1893.96916998	Eh
Zero point vibrational energy	0.31105343	Eh
Dispersion correction	-0.081735534	Eh


Total enthalpy	-1405.96174941	Eh
Final Gibbs free energy	-1406.02801519	Eh

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