/GSH GSH-H_ct_101_OptFreq

Title:	/GSH GSH-H_ct_101_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303032
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_101_OptFreq
N	-0.624906	-3.503218	-0.349034
H	-0.745699	-3.618293	0.643294
C	-0.297653	-4.677600	-1.149884
H	-0.568660	-5.575730	-0.602372
C	1.210534	-4.687901	-1.387826
O	1.982634	-5.408871	-0.813464
C	-0.571937	-2.261336	-0.875996
C	-0.768290	-1.100487	0.103732
O	-0.320219	-2.071846	-2.062214
N	0.021127	0.038531	-0.299807
H	-0.457881	-1.427005	1.100653
C	-2.248367	-0.713906	0.177333
H	-0.441124	0.738266	-0.861734
H	-2.571053	-0.290582	-0.775475
H	-2.849763	-1.607318	0.350919
O	1.667028	-3.741808	-2.231284
H	0.930934	-3.127653	-2.483781
H	-0.841330	-4.642551	-2.094807
S	-2.633620	0.390790	1.551047
H	-1.953890	1.455209	1.110908
C	1.379684	0.049070	-0.464871
O	1.942044	0.945164	-1.054055
C	2.175513	-1.098063	0.158114
H	2.092532	-1.024255	1.246889
H	1.736284	-2.058197	-0.119471
C	3.633410	-1.010472	-0.289809
H	4.102485	-0.132954	0.152679
H	3.683224	-0.859047	-1.369986
C	4.480724	-2.230487	0.079679
H	5.529504	-2.018200	-0.125633
N	4.089074	-3.451400	-0.705504
H	3.649165	-4.141685	-0.075068
H	3.397071	-3.265960	-1.444074
C	4.325029	-2.614239	1.546953
O	3.782212	-3.630325	1.895680
O	4.826750	-1.685460	2.346444
H	4.707227	-1.955654	3.268753
H	4.891046	-3.906241	-1.137221

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	1.458639
N1	C7	1.350098
N1	H2	1.006254
C3	C5	1.526876
C3	H18	1.090730
C3	H4	1.086210
C5	O16	1.347182
C5	O6	1.202426
C7	C8	1.531663
C7	O9	1.227347
C8	C12	1.531499
C8	N10	1.443394
C8	H11	1.093992
N10	C21	1.368588
N10	H13	1.009488
C12	S19	1.804401
C12	H14	1.091409
C12	H15	1.090869
O16	H17	0.991350
S19	H20	1.337439
C21	C23	1.528845
C21	O22	1.210938
C23	C26	1.527668
C23	H24	1.094424
C23	H25	1.091711
C26	C29	1.530653
C26	H28	1.091876
C26	H27	1.088974
C29	C34	1.524598
C29	N31	1.503506
C29	H30	1.089568
N31	H32	1.033181
N31	H33	1.028952
N31	H38	1.018047
C34	O36	1.324213
C34	O35	1.203616
O36	H37	0.968475

Total SCF energy

	Value	Units
Total Energy	-1406.23550906	Eh
Nuclear Repulsion	1891.12423339	Eh
Electronic Energy	-3297.35974245	Eh
One Electron Energy	-5664.84104043	Eh
Two Electron Energy	2367.48129798	Eh
Potential Energy	-2807.71226159	Eh
Kinetic Energy	1401.47675252	Eh
Virial Ratio	2.00339553
Dispersion correction	-0.081775723	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.68241	-0.72862	1.95380
y	-1.53429	-0.29541	-1.82970
z	-1.53281	1.91383	0.38103
μ [Debye]			6.87241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23550906	Eh
Final Single Point Energy	-1406.31832395
Nuclear Repulsion	1891.12423339	Eh
Zero point vibrational energy	0.31050151	Eh
Dispersion correction	-0.081775723	Eh


Total enthalpy	-1405.98560835	Eh
Final Gibbs free energy	-1406.05497805	Eh

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