/GSH GSH-H_ct_220_OptFreq

Title:	/GSH GSH-H_ct_220_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302918
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_220_OptFreq
N	-1.345587	-3.061788	1.601592
H	-1.984587	-3.329907	0.866453
C	-0.858929	-4.087770	2.488250
H	-0.601105	-3.667567	3.460361
C	0.382735	-4.757037	1.914773
O	0.891539	-4.480088	0.857186
C	-0.566508	-1.975977	1.393404
C	-0.878662	-1.175389	0.110691
O	0.336290	-1.648578	2.137838
N	0.006367	-0.025431	0.020278
H	-1.884706	-0.764451	0.208904
C	-0.833867	-2.030446	-1.175594
H	-0.405000	0.889265	0.128022
H	-0.638022	-1.377261	-2.024565
H	-0.035690	-2.770912	-1.122890
O	0.841583	-5.702516	2.737699
H	1.619715	-6.108315	2.333183
H	-1.628708	-4.843066	2.645478
S	-2.323194	-3.004956	-1.488427
H	-3.160862	-1.977266	-1.676029
C	1.335432	-0.009187	-0.016632
O	1.928869	1.093237	-0.004727
C	2.164660	-1.271696	-0.106620
H	2.868937	-1.198143	0.725430
H	1.595440	-2.173915	0.085442
C	2.914497	-1.445425	-1.442362
H	2.236942	-1.836663	-2.200891
H	3.688015	-2.200654	-1.291871
C	3.548008	-0.195313	-2.047478
H	4.302666	-0.479910	-2.784499
N	4.203362	0.651596	-1.001375
H	3.353580	0.956148	-0.366407
H	4.901328	0.130679	-0.476896
C	2.524925	0.671500	-2.788028
O	1.459430	0.279670	-3.162170
O	3.013902	1.901275	-3.001610
H	2.358090	2.423203	-3.484729
H	4.636903	1.475880	-1.412488

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	1.440707
N1	C7	1.352513
N1	H2	1.010266
C3	C5	1.522670
C3	H4	1.089974
C3	H18	1.089841
C5	O16	1.334796
C5	O6	1.205849
C7	C8	1.543935
C7	O9	1.215079
C8	C12	1.545205
C8	N10	1.453910
C8	H11	1.091165
N10	C21	1.329677
N10	H13	1.008712
C12	S19	1.807105
C12	H15	1.090025
C12	H14	1.088925
O16	H17	0.966331
S19	H20	1.339040
C21	C23	1.513158
C21	O22	1.252057
C23	C26	1.541637
C23	H24	1.092576
C23	H25	1.083927
C26	C29	1.526526
C26	H28	1.091489
C26	H27	1.089731
C29	C34	1.531822
C29	N31	1.497022
C29	H30	1.092568
N31	H32	1.103660
N31	H38	1.018045
N31	H33	1.016656
C34	O36	1.340546
C34	O35	1.195321
O36	H37	0.967420

Total SCF energy

	Value	Units
Total Energy	-1406.24108249	Eh
Nuclear Repulsion	1890.94713755	Eh
Electronic Energy	-3297.18822004	Eh
One Electron Energy	-5666.87896353	Eh
Two Electron Energy	2369.69074349	Eh
Potential Energy	-2806.89138847	Eh
Kinetic Energy	1400.65030599	Eh
Virial Ratio	2.00399156
Dispersion correction	-0.083127486	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	6.94463	-4.23883	2.70580
y	1.70878	-0.10592	1.60287
z	-1.96465	0.72107	-1.24358
μ [Debye]			8.59603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.24108249	Eh
Final Single Point Energy	-1406.32904214
Nuclear Repulsion	1890.94713755	Eh
Zero point vibrational energy	0.31039476	Eh
Dispersion correction	-0.083127486	Eh


Total enthalpy	-1405.9962734	Eh
Final Gibbs free energy	-1406.06160057	Eh

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