/GSH GSH-H_tt_067_OptFreq

Title:	/GSH GSH-H_tt_067_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/302412
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_tt_067_OptFreq
N	-0.077885	1.802936	-2.276603
H	-0.078050	0.810442	-2.441869
C	0.490299	2.652066	-3.314995
H	0.332043	2.186856	-4.283577
C	1.989662	2.792664	-3.079015
O	2.824559	2.236504	-3.763692
C	-0.234863	2.260147	-1.016797
C	-0.751409	1.237529	0.009593
O	0.002826	3.422568	-0.714559
N	0.051309	0.010009	-0.059598
H	-1.764032	0.961810	-0.292029
C	-0.804477	1.828583	1.417504
H	-0.428752	-0.873248	-0.018272
H	-0.967189	1.016050	2.126777
H	0.137082	2.314411	1.663798
O	2.353243	3.477725	-2.006071
H	1.561588	3.744878	-1.484621
H	0.002994	3.627240	-3.289144
S	-2.190206	2.960282	1.653229
H	-1.667100	3.983558	0.971461
C	1.393534	0.023327	-0.021419
O	2.014318	1.088208	0.012270
C	2.098241	-1.321043	-0.028182
H	2.026529	-1.730551	0.983577
H	1.556189	-2.012222	-0.676921
C	3.584692	-1.263160	-0.408050
H	3.971927	-2.282385	-0.390996
H	4.140925	-0.705783	0.348767
C	3.924555	-0.664287	-1.790349
H	4.893966	-1.031394	-2.121686
N	3.996454	0.828425	-1.718969
H	3.772833	1.313827	-2.615356
H	3.292192	1.150924	-1.009637
C	2.865149	-1.075428	-2.802790
O	1.821407	-0.494970	-2.948734
O	3.214651	-2.191386	-3.432073
H	2.505345	-2.453585	-4.037012
H	4.918792	1.126547	-1.411057

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	1.456747
N1	C7	1.349368
N1	H2	1.006160
C3	C5	1.524317
C3	H18	1.090458
C3	H4	1.086101
C5	O16	1.323899
C5	O6	1.214557
C7	C8	1.538195
C7	O9	1.224364
C8	C12	1.527866
C8	N10	1.468315
C8	H11	1.091972
N10	C21	1.342834
N10	H13	1.006136
C12	S19	1.804592
C12	H14	1.090758
C12	H15	1.087761
O16	H17	0.984885
S19	H20	1.336241
C21	C23	1.517889
C21	O22	1.233077
C23	C26	1.535313
C23	H24	1.093844
C23	H25	1.091976
C26	C29	1.544314
C26	H28	1.092170
C26	H27	1.090441
C29	C34	1.521977
C29	N31	1.496146
C29	H30	1.088260
N31	H33	1.050306
N31	H32	1.043614
N31	H38	1.017052
C34	O36	1.327973
C34	O35	1.203174
O36	H37	0.968408

Total SCF energy

	Value	Units
Total Energy	-1406.25040957	Eh
Nuclear Repulsion	1973.88821573	Eh
Electronic Energy	-3380.13862531	Eh
One Electron Energy	-5831.22279202	Eh
Two Electron Energy	2451.08416672	Eh
Potential Energy	-2806.92685730	Eh
Kinetic Energy	1400.67644773	Eh
Virial Ratio	2.00397948
Dispersion correction	-0.085687084	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.58472	-3.67524	1.90948
y	-8.28814	4.98306	-3.30509
z	2.68452	-3.30551	-0.62099
μ [Debye]			9.82967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.25040957	Eh
Final Single Point Energy	-1406.3424647
Nuclear Repulsion	1973.88821573	Eh
Zero point vibrational energy	0.31186944	Eh
Dispersion correction	-0.085687084	Eh


Total enthalpy	-1406.00742769	Eh
Final Gibbs free energy	-1406.07082448	Eh

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