/GSH GSH-H_ct_117_OptFreq

Title:	/GSH GSH-H_ct_117_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303016
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_ct_117_OptFreq
N	-1.776747	-1.094075	-2.643965
H	-2.507353	-0.474165	-2.327392
C	-1.508512	-1.151001	-4.058277
H	-1.055404	-2.112649	-4.306375
C	-0.557159	-0.037493	-4.495193
O	-0.207234	0.851337	-3.759519
C	-0.782815	-1.430736	-1.790690
C	-0.912891	-1.062225	-0.301151
O	0.231933	-1.995902	-2.155294
N	0.019078	0.022100	-0.019885
H	-0.594169	-1.956169	0.235726
C	-2.303153	-0.703580	0.221709
H	-0.369750	0.957452	-0.037774
H	-2.999289	-1.494645	-0.054652
H	-2.256715	-0.642790	1.307844
O	-0.141972	-0.077348	-5.757471
H	-0.437987	-0.873251	-6.212381
H	-2.444078	-1.056287	-4.612538
S	-2.880732	0.899618	-0.426899
H	-3.937774	1.016743	0.382377
C	1.357180	0.004071	0.023220
O	1.960561	1.088353	0.099372
C	2.145546	-1.287703	0.096838
H	2.714633	-1.182326	1.024428
H	1.490240	-2.145957	0.216745
C	3.117425	-1.627539	-1.063775
H	2.604591	-2.279245	-1.768796
H	3.938977	-2.204062	-0.634510
C	3.713896	-0.504269	-1.927040
H	4.582600	-0.906035	-2.449407
N	4.164216	0.669654	-1.112103
H	3.320117	0.971505	-0.491982
H	4.959753	0.426870	-0.526887
C	2.733538	-0.078355	-3.022566
O	2.405782	-0.849985	-3.876412
O	2.322157	1.180002	-2.896371
H	1.537878	1.314363	-3.472651
H	4.421317	1.454079	-1.708004

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	1.440649
N1	C7	1.352523
N1	H2	1.009105
C3	C5	1.528355
C3	H4	1.091616
C3	H18	1.091540
C5	O16	1.329404
C5	O6	1.205688
C7	C8	1.539950
C7	O9	1.217400
C8	C12	1.528017
C8	N10	1.457202
C8	H11	1.090393
N10	C21	1.338917
N10	H13	1.013109
C12	S19	1.823330
C12	H14	1.089387
C12	H15	1.088826
O16	H17	0.963343
S19	H20	1.336407
C21	C23	1.515131
C21	O22	1.243196
C23	C26	1.551470
C23	H24	1.093338
C23	H25	1.086464
C26	C29	1.537121
C26	H28	1.091602
C26	H27	1.088473
C29	C34	1.530582
C29	N31	1.498334
C29	H30	1.090381
N31	H32	1.090031
N31	H38	1.018097
N31	H33	1.017006
C34	O36	1.329895
C34	O35	1.196616
O36	H37	0.982469

Total SCF energy

	Value	Units
Total Energy	-1406.23367037	Eh
Nuclear Repulsion	1976.38244534	Eh
Electronic Energy	-3382.61611571	Eh
One Electron Energy	-5837.46506441	Eh
Two Electron Energy	2454.84894870	Eh
Potential Energy	-2806.88877172	Eh
Kinetic Energy	1400.65510135	Eh
Virial Ratio	2.00398283
Dispersion correction	-0.084302140	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.45534	-3.26257	1.19277
y	-6.14319	5.41621	-0.72698
z	7.86085	-6.60716	1.25369
μ [Debye]			4.77082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23367037	Eh
Final Single Point Energy	-1406.32414556
Nuclear Repulsion	1976.38244534	Eh
Zero point vibrational energy	0.31061441	Eh
Dispersion correction	-0.084302140	Eh


Total enthalpy	-1405.99041296	Eh
Final Gibbs free energy	-1406.0546061	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License