/GSH GSH-H_ct_034_OptFreq

Title:	/GSH GSH-H_ct_034_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303099
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_034_OptFreq
N	-2.222457	-2.760997	-0.096412
H	-2.523144	-2.153078	0.645945
C	-2.624290	-4.145594	-0.061492
H	-3.470185	-4.266634	0.613650
C	-1.513414	-5.089920	0.366280
O	-0.338432	-4.808974	0.435025
C	-1.439017	-2.267197	-1.073397
C	-1.181407	-0.754969	-1.010884
O	-0.995839	-2.974821	-1.971631
N	0.059514	-0.407978	-1.645990
H	-1.191650	-0.436732	0.038636
C	-2.355595	-0.078822	-1.742968
H	0.022032	0.253827	-2.407412
H	-2.430133	-0.492154	-2.751172
H	-3.286820	-0.305297	-1.225096
O	-2.003433	-6.294310	0.632097
H	-1.283028	-6.886236	0.889652
H	-2.948491	-4.468993	-1.053729
S	-2.176440	1.701033	-1.971991
H	-2.143368	2.031083	-0.674647
C	1.306508	-0.853177	-1.336999
O	2.267725	-0.565532	-2.026200
C	1.474198	-1.712686	-0.091269
H	1.614207	-1.027037	0.749040
H	0.583977	-2.295568	0.144500
C	2.697788	-2.623835	-0.188370
H	2.728090	-3.287716	0.679051
H	3.611805	-2.033716	-0.174783
C	2.743662	-3.446581	-1.470447
H	2.874496	-2.776019	-2.322388
N	1.459782	-4.189844	-1.703426
H	1.122229	-4.648940	-0.849777
H	0.677486	-3.570321	-1.987450
C	3.920013	-4.414175	-1.476450
O	4.960864	-4.197654	-0.937752
O	3.647031	-5.522248	-2.200090
H	4.440188	-6.075792	-2.222408
H	1.593699	-4.900504	-2.421903

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	1.442150
N1	C7	1.346149
N1	H2	1.005521
C3	C5	1.519469
C3	H18	1.092807
C3	H4	1.089039
C5	O16	1.327152
C5	O6	1.210058
C7	C8	1.535286
C7	O9	1.226362
C8	C12	1.540078
C8	N10	1.436540
C8	H11	1.096755
N10	C21	1.359659
N10	H13	1.009532
C12	S19	1.803450
C12	H14	1.092188
C12	H15	1.089340
O16	H17	0.967313
S19	H20	1.339077
C21	C23	1.522734
C21	O22	1.217241
C23	C26	1.528657
C23	H24	1.093543
C23	H25	1.089877
C26	C29	1.524053
C26	H27	1.092738
C26	H28	1.088050
C29	C34	1.523180
C29	N31	1.501688
C29	H30	1.092051
N31	H33	1.037529
N31	H32	1.026366
N31	H38	1.019402
C34	O36	1.351296
C34	O35	1.191825
O36	H37	0.967475

Total SCF energy

	Value	Units
Total Energy	-1406.23846322	Eh
Nuclear Repulsion	1867.56032052	Eh
Electronic Energy	-3273.79878373	Eh
One Electron Energy	-5618.10799285	Eh
Two Electron Energy	2344.30920912	Eh
Potential Energy	-2807.71960417	Eh
Kinetic Energy	1401.48114095	Eh
Virial Ratio	2.00339450
Dispersion correction	-0.080942630	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.09247	2.39127	-1.70120
y	-1.34584	-1.22553	-2.57137
z	4.11755	-2.91729	1.20026
μ [Debye]			8.40972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23846322	Eh
Final Single Point Energy	-1406.3331087
Nuclear Repulsion	1867.56032052	Eh
Zero point vibrational energy	0.31046772	Eh
Dispersion correction	-0.080942630	Eh


Total enthalpy	-1405.98653148	Eh
Final Gibbs free energy	-1406.05764773	Eh

Report data

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