/GSH GSH-H_cc_023_OptFreq

Title:	/GSH GSH-H_cc_023_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303482
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_cc_023_OptFreq
N	-0.985430	-2.944790	0.573786
H	-0.787677	-3.933423	0.642936
C	-1.650660	-2.316984	1.705839
H	-1.248070	-1.320348	1.881691
C	-1.481087	-3.094943	2.999195
O	-1.838117	-2.669346	4.055970
C	-0.604413	-2.347051	-0.552564
C	-0.906073	-0.858681	-0.709289
O	-0.030256	-2.982389	-1.450326
N	0.017278	-0.008946	0.046722
H	-1.892235	-0.682266	-0.273509
C	-0.981530	-0.474475	-2.191001
H	-0.312645	0.950932	0.013951
H	0.000031	-0.574101	-2.655117
H	-1.658861	-1.137054	-2.727722
O	-0.917514	-4.304484	2.814023
H	-0.877967	-4.747213	3.673124
H	-2.727799	-2.228389	1.538250
S	-1.465647	1.251046	-2.432487
H	-2.780599	1.069125	-2.263188
C	1.400514	0.011610	-0.101547
O	1.984766	1.062661	-0.239764
C	2.206928	-1.270245	0.075519
H	2.576632	-1.221456	1.103295
H	1.615931	-2.178093	0.013793
C	3.412953	-1.302225	-0.863263
H	4.054515	-2.156144	-0.625135
H	4.001824	-0.398730	-0.714059
C	3.033263	-1.345742	-2.340877
H	2.377783	-0.505365	-2.581574
N	2.300785	-2.604308	-2.688980
H	2.240890	-2.695630	-3.704507
H	2.833763	-3.414760	-2.373327
C	4.233651	-1.286883	-3.280420
O	4.420801	-2.117501	-4.130638
O	4.993862	-0.228926	-3.044477
H	5.728809	-0.218164	-3.675046
H	1.338695	-2.659375	-2.256039

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	1.455409
N1	C7	1.330838
N1	H2	1.010586
C3	C5	1.518797
C3	H18	1.093693
C3	H4	1.089168
C5	O16	1.347180
C5	O6	1.193891
C7	C8	1.526698
C7	O9	1.240680
C8	C12	1.532572
C8	N10	1.464984
C8	H11	1.092493
N10	C21	1.391312
N10	H13	1.015524
C12	S19	1.808344
C12	H14	1.090317
C12	H15	1.088971
O16	H17	0.967278
S19	H20	1.338229
C21	C23	1.524732
C21	O22	1.210439
C23	C26	1.528670
C23	H24	1.093337
C23	H25	1.085023
C26	C29	1.526238
C26	H27	1.094296
C26	H28	1.088731
C29	C34	1.525496
C29	N31	1.497227
C29	H30	1.092622
N31	H38	1.056450
N31	H32	1.021382
N31	H33	1.020066
C34	O36	1.323957
C34	O35	1.203255
O36	H37	0.968442

Total SCF energy

	Value	Units
Total Energy	-1406.22339200	Eh
Nuclear Repulsion	1834.95579364	Eh
Electronic Energy	-3241.17918564	Eh
One Electron Energy	-5552.67821388	Eh
Two Electron Energy	2311.49902824	Eh
Potential Energy	-2806.86366340	Eh
Kinetic Energy	1400.64027141	Eh
Virial Ratio	2.00398612
Dispersion correction	-0.080084526	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.21297	-0.40166	0.81131
y	-3.58334	1.45676	-2.12658
z	-2.07987	0.89800	-1.18187
μ [Debye]			6.51879

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.223392	Eh
Final Single Point Energy	-1406.30822533
Nuclear Repulsion	1834.95579364	Eh
Zero point vibrational energy	0.31028439	Eh
Dispersion correction	-0.080084526	Eh


Total enthalpy	-1405.97381144	Eh
Final Gibbs free energy	-1406.04035123	Eh

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