/GSH GSH-H_ct_192_OptFreq

Title:	/GSH GSH-H_ct_192_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302944
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_192_OptFreq
N	-0.544070	-1.347460	-2.344564
H	-0.331426	-0.363750	-2.311138
C	-0.487267	-2.061572	-3.612978
H	-1.360863	-2.708225	-3.713673
C	0.792137	-2.892021	-3.644931
O	1.760719	-2.585591	-4.317467
C	-0.819638	-1.984796	-1.188283
C	-0.857512	-1.128901	0.077625
O	-1.018940	-3.196182	-1.143096
N	0.021343	0.020432	-0.022245
H	-0.566914	-1.793712	0.894693
C	-2.302114	-0.680096	0.311764
H	-0.374176	0.925583	0.193544
H	-2.633529	-0.049256	-0.514975
H	-2.932926	-1.566425	0.358597
O	0.842144	-3.916294	-2.818743
H	0.044238	-3.915463	-2.223654
H	-0.463757	-1.345709	-4.429586
S	-2.378935	0.244135	1.871017
H	-3.643431	0.656169	1.734074
C	1.395317	-0.002764	-0.038743
O	2.039892	1.022853	-0.070007
C	2.096087	-1.357315	-0.072566
H	2.764494	-1.382089	0.789905
H	1.420175	-2.200415	0.022258
C	2.891936	-1.433294	-1.376727
H	3.518902	-0.540183	-1.438257
H	2.197902	-1.380347	-2.214852
C	3.796574	-2.655277	-1.574848
H	4.723883	-2.529002	-1.009122
N	4.171817	-2.712716	-3.033542
H	3.299114	-2.786364	-3.620361
H	4.669194	-1.867424	-3.310397
C	3.256931	-4.022996	-1.148043
O	2.621535	-4.214288	-0.157478
O	3.684233	-4.985460	-1.983625
H	3.359162	-5.839783	-1.666041
H	4.755234	-3.525645	-3.229384

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	1.456728
N1	C7	1.348748
N1	H2	1.006986
C3	C5	1.525628
C3	H4	1.091545
C3	H18	1.086214
C5	O16	1.316899
C5	O6	1.218341
C7	C8	1.528566
C7	O9	1.228503
C8	C12	1.530726
C8	N10	1.450285
C8	H11	1.092713
N10	C21	1.374269
N10	H13	1.011088
C12	S19	1.814215
C12	H14	1.091463
C12	H15	1.088897
O16	H17	0.995382
S19	H20	1.336965
C21	C23	1.525461
C21	O22	1.211753
C23	C26	1.529701
C23	H24	1.091438
C23	H25	1.084742
C26	C29	1.533253
C26	H27	1.092941
C26	H28	1.089468
C29	C34	1.531023
C29	N31	1.507281
C29	H30	1.093569
N31	H32	1.054225
N31	H38	1.019599
N31	H33	1.019093
C34	O36	1.344292
C34	O35	1.192283
O36	H37	0.967677

Total SCF energy

	Value	Units
Total Energy	-1406.22802107	Eh
Nuclear Repulsion	1921.57455091	Eh
Electronic Energy	-3327.80257198	Eh
One Electron Energy	-5726.12418760	Eh
Two Electron Energy	2398.32161563	Eh
Potential Energy	-2806.86141395	Eh
Kinetic Energy	1400.63339288	Eh
Virial Ratio	2.00399436
Dispersion correction	-0.084057551	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.71038	-0.71143	1.99896
y	1.72807	-2.69096	-0.96289
z	-4.71258	2.13871	-2.57387
μ [Debye]			8.63754

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22802107	Eh
Final Single Point Energy	-1406.31762954
Nuclear Repulsion	1921.57455091	Eh
Zero point vibrational energy	0.31130339	Eh
Dispersion correction	-0.084057551	Eh


Total enthalpy	-1405.98315355	Eh
Final Gibbs free energy	-1406.04797222	Eh

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