/GSH GSH-H_cc_265_OptFreq

Title:	/GSH GSH-H_cc_265_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303242
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C10H18N3O6S
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
/GSH GSH-H_cc_265_OptFreq
N	-3.396763	-1.115883	-0.184773
H	-4.277210	-0.622243	-0.209424
C	-3.411595	-2.497752	-0.621794
H	-3.455617	-2.575625	-1.714598
C	-4.600816	-3.277039	-0.084547
O	-4.592369	-4.465266	0.061829
C	-2.321624	-0.318873	-0.000446
C	-0.937491	-0.998279	0.092761
O	-2.411913	0.885537	0.134259
N	0.013908	0.092573	-0.017680
H	-0.817384	-1.686413	-0.746906
C	-0.811092	-1.787509	1.412748
H	-0.429311	1.008832	0.029192
H	-1.754249	-2.282242	1.634951
H	-0.044306	-2.556393	1.322163
O	-5.659981	-2.487249	0.152584
H	-6.390997	-3.045358	0.451225
H	-2.525374	-3.032248	-0.291910
S	-0.406449	-0.651802	2.770623
H	-0.610317	-1.538127	3.751539
C	1.339885	0.054195	0.003217
O	1.998169	1.112420	0.033652
C	2.086917	-1.265482	-0.036196
H	1.443296	-2.092645	-0.329465
H	2.821129	-1.149922	-0.836939
C	2.798361	-1.636975	1.282770
H	3.579213	-2.368083	1.060138
H	2.107012	-2.121989	1.968866
C	3.393644	-0.468852	2.068846
H	2.579819	0.131766	2.484249
N	4.167156	0.457873	1.187546
H	4.889214	-0.027349	0.659294
H	3.404651	0.876567	0.531260
C	4.214981	-0.969367	3.249732
O	3.887480	-1.898367	3.923415
O	5.316554	-0.221759	3.444231
H	5.780480	-0.551709	4.227251
H	4.622443	1.187287	1.733126

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	1.449403
N1	C7	1.350972
N1	H2	1.009691
C3	C5	1.519924
C3	H4	1.096459
C3	H18	1.086231
C5	O16	1.342323
C5	O6	1.197239
C7	C8	1.544702
C7	O9	1.215278
C8	C12	1.543122
C8	N10	1.451660
C8	H11	1.092243
N10	C21	1.326697
N10	H13	1.018907
C12	S19	1.815872
C12	H15	1.089655
C12	H14	1.087971
O16	H17	0.966983
S19	H20	1.337659
C21	C23	1.516957
C21	O22	1.246637
C23	C26	1.543966
C23	H25	1.092525
C23	H24	1.088326
C26	C29	1.528656
C26	H27	1.092618
C26	H28	1.088085
C29	C34	1.523024
C29	N31	1.494600
C29	H30	1.093441
N31	H33	1.089693
N31	H38	1.018326
N31	H32	1.017771
C34	O36	1.345441
C34	O35	1.193376
O36	H37	0.968098

Total SCF energy

	Value	Units
Total Energy	-1406.22587678	Eh
Nuclear Repulsion	1793.89342759	Eh
Electronic Energy	-3200.11930437	Eh
One Electron Energy	-5471.55452264	Eh
Two Electron Energy	2271.43521828	Eh
Potential Energy	-2806.85004294	Eh
Kinetic Energy	1400.62416616	Eh
Virial Ratio	2.00399944
Dispersion correction	-0.080712464	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.87821	-6.07152	3.80669
y	-3.38930	3.36790	-0.02140
z	-3.41641	3.08734	-0.32907
μ [Debye]			9.71207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22587678	Eh
Final Single Point Energy	-1406.31142624
Nuclear Repulsion	1793.89342759	Eh
Zero point vibrational energy	0.30980627	Eh
Dispersion correction	-0.080712464	Eh


Total enthalpy	-1405.97834176	Eh
Final Gibbs free energy	-1406.0448536	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License