/GSH GSH-H_tc_094_OptFreq

Title:	/GSH GSH-H_tc_094_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302749
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_094_OptFreq
N	-2.711386	1.591405	-1.210351
H	-3.258182	1.332079	-2.023069
C	-3.205637	2.737567	-0.483931
H	-3.267490	2.554574	0.590882
C	-4.597975	3.054230	-0.998954
O	-5.117757	2.480458	-1.916270
C	-1.597228	0.895110	-0.992171
C	-0.763942	1.247492	0.256547
O	-1.285322	-0.049730	-1.722813
N	0.155268	0.159854	0.546608
H	-1.460161	1.259063	1.098741
C	-0.083073	2.639717	0.207660
H	-0.195345	-0.563639	1.150690
H	-0.675265	3.343793	0.791180
H	0.884993	2.566433	0.696676
O	-5.144108	4.056558	-0.309891
H	-6.017172	4.243683	-0.681924
H	-2.587106	3.624007	-0.648013
S	0.110548	3.426466	-1.404369
H	1.109805	2.650330	-1.829421
C	1.211421	-0.163281	-0.230689
O	1.696296	0.603785	-1.057044
C	1.726900	-1.580733	-0.085537
H	2.807075	-1.564516	-0.235547
H	1.532200	-1.967342	0.916303
C	1.054234	-2.514212	-1.107611
H	-0.033346	-2.477760	-1.000191
H	1.364234	-3.536704	-0.895173
C	1.423142	-2.239568	-2.567173
H	2.510522	-2.189712	-2.669608
N	0.865450	-0.954516	-3.084654
H	0.709239	-1.045413	-4.091702
H	-0.038871	-0.702069	-2.622419
C	0.938027	-3.320003	-3.533081
O	0.373096	-3.056251	-4.560957
O	1.250937	-4.541149	-3.117480
H	0.959267	-5.181905	-3.782208
H	1.489575	-0.179504	-2.844511

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	1.444181
N1	C7	1.331832
N1	H2	1.013285
C3	C5	1.517936
C3	H18	1.093288
C3	H4	1.092033
C5	O16	1.333316
C5	O6	1.200357
C7	C8	1.542023
C7	O9	1.234441
C8	C12	1.550569
C8	N10	1.453286
C8	H11	1.092770
N10	C21	1.350580
N10	H13	1.005627
C12	S19	1.804190
C12	H14	1.089454
C12	H15	1.087041
O16	H17	0.967298
S19	H20	1.334755
C21	C23	1.515242
C21	O22	1.227337
C23	C26	1.538992
C23	H25	1.091356
C23	H24	1.090662
C26	C29	1.530308
C26	H27	1.093480
C26	H28	1.089367
C29	C34	1.528285
C29	N31	1.493374
C29	H30	1.093332
N31	H33	1.046512
N31	H38	1.023643
N31	H32	1.023137
C34	O36	1.327341
C34	O35	1.202182
O36	H37	0.968247

Total SCF energy

	Value	Units
Total Energy	-1406.25397988	Eh
Nuclear Repulsion	1846.10932040	Eh
Electronic Energy	-3252.36330028	Eh
One Electron Energy	-5576.02013776	Eh
Two Electron Energy	2323.65683748	Eh
Potential Energy	-2807.75427469	Eh
Kinetic Energy	1401.50029481	Eh
Virial Ratio	2.00339185
Dispersion correction	-0.081420827	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.11106	-6.08920	1.02186
y	-4.90276	2.91940	-1.98336
z	6.70520	-5.75727	0.94794
μ [Debye]			6.16170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25397988	Eh
Final Single Point Energy	-1406.33539933
Nuclear Repulsion	1846.1093204	Eh
Zero point vibrational energy	0.31113582	Eh
Dispersion correction	-0.081420827	Eh


Total enthalpy	-1406.00215374	Eh
Final Gibbs free energy	-1406.07195462	Eh

Report data

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