/GSH GSH-H_tc_287_OptFreq

Title:	/GSH GSH-H_tc_287_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302566
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_287_OptFreq
N	-3.277477	1.382161	0.508989
H	-4.175645	0.960417	0.719378
C	-3.234874	2.818086	0.658855
H	-2.375440	3.143180	1.250400
C	-4.521201	3.255341	1.357956
O	-5.386086	2.484557	1.651164
C	-2.262424	0.543834	0.267777
C	-0.867434	1.155292	0.013993
O	-2.388931	-0.671423	0.224562
N	0.007028	-0.013109	-0.015844
H	-0.577183	1.788912	0.853297
C	-0.799508	1.971829	-1.301393
H	-0.529911	-0.884591	-0.010369
H	-0.115298	1.488401	-1.996148
H	-1.774462	1.982796	-1.789466
O	-4.625757	4.565729	1.606982
H	-3.854374	5.056679	1.305185
H	-3.183549	3.333672	-0.305242
S	-0.339922	3.705833	-1.099448
H	0.928189	3.493900	-0.731836
C	1.303727	0.008707	-0.002848
O	1.897447	1.149894	0.033035
C	2.091492	-1.267432	-0.036837
H	1.395358	-2.100783	-0.120392
H	2.674231	-1.247350	-0.962213
C	3.021086	-1.458825	1.189467
H	2.804861	-2.434564	1.623880
H	2.801930	-0.720964	1.965986
C	4.522933	-1.436624	0.865581
H	4.686966	-1.998750	-0.060832
N	5.394080	-2.020986	1.875060
H	6.621596	-0.652321	1.273441
H	5.102630	-1.797405	2.818661
C	5.049126	-0.029724	0.551667
O	6.312439	0.159149	0.813798
O	4.371522	0.858171	0.057886
H	2.919278	1.035002	0.031724
H	5.469533	-3.024540	1.790735

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	1.444353
N1	C7	1.338398
N1	H2	1.014316
C3	C5	1.527930
C3	H18	1.094507
C3	H4	1.092812
C5	O16	1.337932
C5	O6	1.195033
C7	C8	1.544113
C7	O9	1.222588
C8	C12	1.549705
C8	N10	1.459704
C8	H11	1.090940
N10	C21	1.296948
N10	H13	1.023628
C12	S19	1.805207
C12	H15	1.090354
C12	H14	1.088361
O16	H17	0.962884
S19	H20	1.337221
C21	C23	1.500087
C21	O22	1.286895
O22	H37	1.028271
C23	C26	1.550677
C23	H25	1.093759
C23	H24	1.089063
C26	C29	1.536535
C26	H28	1.093366
C26	H27	1.089741
C29	C34	1.534532
C29	N31	1.455824
C29	H30	1.095962
N31	H33	1.012578
N31	H38	1.009913
H32	O35	0.982514
C34	O35	1.303973
C34	O36	1.221198

Total SCF energy

	Value	Units
Total Energy	-1406.22389979	Eh
Nuclear Repulsion	1743.92800626	Eh
Electronic Energy	-3150.15190605	Eh
One Electron Energy	-5370.82979754	Eh
Two Electron Energy	2220.67789150	Eh
Potential Energy	-2806.83548141	Eh
Kinetic Energy	1400.61158162	Eh
Virial Ratio	2.00400705
Dispersion correction	-0.076396108	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	12.59644	-9.04076	3.55568
y	-10.66430	8.36037	-2.30394
z	0.76507	-0.53263	0.23244
μ [Debye]			10.78544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.22389979	Eh
Final Single Point Energy	-1406.30565379
Nuclear Repulsion	1743.92800626	Eh
Zero point vibrational energy	0.30849337	Eh
Dispersion correction	-0.076396108	Eh


Total enthalpy	-1405.97325448	Eh
Final Gibbs free energy	-1406.0396548	Eh

Report data

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