/GSH GSH-H_tc_031_OptFreq

Title:	/GSH GSH-H_tc_031_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302810
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_tc_031_OptFreq
N	-2.668398	1.681285	1.789796
H	-3.425888	1.307745	2.341256
C	-2.074988	2.915701	2.239236
H	-1.752082	3.539653	1.401871
C	-0.872802	2.699844	3.150652
O	-0.299785	1.653774	3.288211
C	-2.050624	0.739439	1.031590
C	-0.854692	1.177484	0.173832
O	-2.465180	-0.399440	0.937633
N	-0.055798	-0.006261	-0.047367
H	-0.229439	1.906867	0.684121
C	-1.419599	1.782451	-1.117867
H	-0.562240	-0.876996	0.035582
H	-2.033388	1.042022	-1.633110
H	-2.061307	2.629734	-0.874705
O	-0.520036	3.843211	3.750991
H	0.256596	3.669355	4.299677
H	-2.824965	3.497879	2.773290
S	-0.180560	2.328965	-2.324469
H	0.711554	2.821273	-1.455756
C	1.288585	0.018348	-0.010184
O	1.944952	1.050608	0.030399
C	1.974698	-1.343408	-0.048840
H	1.925433	-1.766137	0.957579
H	1.435390	-2.023279	-0.710485
C	3.442605	-1.200089	-0.442004
H	3.989565	-2.102437	-0.157899
H	3.848537	-0.351668	0.115497
C	3.689463	-0.956746	-1.938286
H	3.531047	-1.865290	-2.518702
N	5.113531	-0.496693	-2.128447
H	5.018283	0.528080	-2.298115
H	5.689509	-0.672141	-1.306952
C	2.863477	0.186683	-2.538095
O	3.382666	1.252156	-2.777753
O	1.622375	-0.164599	-2.744919
H	1.034859	0.637140	-2.827430
H	5.561384	-0.914478	-2.942287

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	1.441497
N1	C7	1.357790
N1	H2	1.008678
C3	C5	1.523983
C3	H4	1.093053
C3	H18	1.089316
C5	O16	1.338708
C5	O6	1.200639
C7	C8	1.535541
C7	O9	1.215619
C8	C12	1.534142
C8	N10	1.445134
C8	H11	1.087812
N10	C21	1.345122
N10	H13	1.010714
C12	S19	1.813776
C12	H14	1.091076
C12	H15	1.090324
O16	H17	0.966664
S19	H20	1.338991
C21	C23	1.525328
C21	O22	1.223938
C23	C26	1.526391
C23	H24	1.092706
C23	H25	1.091262
C26	C29	1.535908
C26	H28	1.093346
C26	H27	1.092755
C29	C34	1.532793
C29	N31	1.508569
C29	H30	1.089693
N31	H32	1.043082
N31	H38	1.018554
N31	H33	1.018522
C34	O36	1.306334
C34	O35	1.209225
O36	H37	0.997381

Total SCF energy

	Value	Units
Total Energy	-1406.23170836	Eh
Nuclear Repulsion	1877.44331845	Eh
Electronic Energy	-3283.67502681	Eh
One Electron Energy	-5640.42929705	Eh
Two Electron Energy	2356.75427025	Eh
Potential Energy	-2806.87267890	Eh
Kinetic Energy	1400.64097054	Eh
Virial Ratio	2.00399156
Dispersion correction	-0.081621725	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.12203	-4.59366	4.52837
y	-5.60054	4.00321	-1.59732
z	-1.65175	0.32462	-1.32713
μ [Debye]			12.66287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23170836	Eh
Final Single Point Energy	-1406.31973782
Nuclear Repulsion	1877.44331845	Eh
Zero point vibrational energy	0.31038594	Eh
Dispersion correction	-0.081621725	Eh


Total enthalpy	-1405.98515105	Eh
Final Gibbs free energy	-1406.05032977	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License