/GSH GSH-H_tc_147_OptFreq

Title:	/GSH GSH-H_tc_147_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302698
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_147_OptFreq
N	-2.668793	1.871063	1.395735
H	-3.505258	1.560762	1.867420
C	-2.490906	3.291423	1.238045
H	-2.661156	3.794699	2.191211
C	-3.426764	3.899052	0.200385
O	-4.104680	3.271513	-0.564487
C	-1.981522	0.862361	0.815707
C	-0.783349	1.201738	-0.082534
O	-2.285364	-0.307158	0.972199
N	0.057782	0.016330	-0.078420
H	-0.193535	2.032359	0.302943
C	-1.295500	1.507855	-1.494178
H	-0.451840	-0.852432	0.015296
H	-1.798756	0.621004	-1.880400
H	-2.022135	2.315882	-1.455725
O	-3.374373	5.236144	0.252080
H	-3.970757	5.588455	-0.422550
H	-1.468191	3.532447	0.947481
S	0.094632	1.959444	-2.569235
H	-0.616686	2.007805	-3.700730
C	1.380775	0.038143	-0.096292
O	2.032221	1.101182	-0.087180
C	2.097775	-1.297654	-0.171261
H	1.383465	-2.116425	-0.253246
H	2.647843	-1.280965	-1.116724
C	3.051206	-1.608891	0.998857
H	3.678420	-2.452912	0.701384
H	2.483776	-1.940146	1.868361
C	3.942784	-0.451777	1.470471
H	3.362324	0.233946	2.090221
N	4.441611	0.362661	0.327918
H	4.898520	-0.214569	-0.375443
H	3.544072	0.833638	-0.053440
C	5.148120	-0.921424	2.270737
O	6.273985	-0.621923	1.978052
O	4.784522	-1.673830	3.303594
H	5.575807	-1.941537	3.793462
H	5.135030	1.038489	0.646335

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	1.440115
N1	C7	1.351390
N1	H2	1.009181
C3	C5	1.523739
C3	H4	1.091237
C3	H18	1.090168
C5	O16	1.339116
C5	O6	1.199335
C7	C8	1.535458
C7	O9	1.218435
C8	C12	1.532562
C8	N10	1.453517
C8	H11	1.089222
N10	C21	1.323294
N10	H13	1.011556
C12	S19	1.814428
C12	H14	1.090385
C12	H15	1.087375
O16	H17	0.966914
S19	H20	1.337383
C21	C23	1.517914
C21	O22	1.246803
C23	C26	1.541128
C23	H25	1.093962
C23	H24	1.089654
C26	C29	1.535006
C26	H27	1.092822
C26	H28	1.089837
C29	C34	1.521127
C29	N31	1.489149
C29	H30	1.091439
N31	H33	1.082973
N31	H38	1.019295
N31	H32	1.018173
C34	O36	1.328575
C34	O35	1.201223
O36	H37	0.968385

Total SCF energy

	Value	Units
Total Energy	-1406.24318294	Eh
Nuclear Repulsion	1764.81651207	Eh
Electronic Energy	-3171.05969501	Eh
One Electron Energy	-5414.49407142	Eh
Two Electron Energy	2243.43437641	Eh
Potential Energy	-2806.88611549	Eh
Kinetic Energy	1400.64293255	Eh
Virial Ratio	2.00399834
Dispersion correction	-0.077244701	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.96426	-2.71600	3.24826
y	-4.34278	3.52938	-0.81340
z	-0.56229	1.45821	0.89592
μ [Debye]			8.81073

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24318294	Eh
Final Single Point Energy	-1406.3251777
Nuclear Repulsion	1764.81651207	Eh
Zero point vibrational energy	0.30990201	Eh
Dispersion correction	-0.077244701	Eh


Total enthalpy	-1405.99150702	Eh
Final Gibbs free energy	-1406.05844463	Eh

Report data

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