/GSH GSH-H_ct_023_OptFreq

Title:	/GSH GSH-H_ct_023_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303110
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_023_OptFreq
N	-2.072310	-0.803507	-2.240573
H	-2.655290	-0.088450	-1.828673
C	-2.347146	-1.072915	-3.634569
H	-1.471268	-0.891117	-4.260637
C	-3.471069	-0.150078	-4.060771
O	-3.994460	0.639617	-3.319032
C	-1.208785	-1.500757	-1.518304
C	-1.018717	-1.093460	-0.049317
O	-0.531383	-2.411261	-2.024916
N	-0.073941	0.003265	0.054060
H	-0.612875	-1.973437	0.447058
C	-2.322719	-0.729521	0.659251
H	-0.445216	0.942399	0.060225
H	-2.109856	-0.493181	1.700531
H	-2.777816	0.165345	0.227572
O	-3.792060	-0.328345	-5.339657
H	-4.511734	0.278142	-5.563996
H	-2.651357	-2.110988	-3.783243
S	-3.562373	-2.040349	0.548966
H	-3.056759	-2.812912	1.517077
C	1.298735	-0.030234	0.026269
O	1.947789	0.990559	0.042502
C	1.988380	-1.380334	-0.078929
H	2.817501	-1.367781	0.629350
H	1.324123	-2.198988	0.197474
C	2.519333	-1.541579	-1.510452
H	3.409441	-0.927725	-1.642471
H	1.779940	-1.199558	-2.236470
C	2.882677	-2.983837	-1.858642
H	3.255195	-3.026346	-2.881687
N	1.660441	-3.864683	-1.779865
H	1.680084	-4.406535	-0.915589
H	0.766999	-3.285835	-1.807615
C	3.999871	-3.494501	-0.954572
O	5.094970	-3.026376	-0.964558
O	3.592417	-4.493166	-0.143126
H	4.336132	-4.761475	0.415447
H	1.633833	-4.531240	-2.548217

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	1.446147
N1	C7	1.324200
N1	H2	1.010363
C3	C5	1.515414
C3	H18	1.091899
C3	H4	1.091867
C5	O16	1.330550
C5	O6	1.203218
C7	C8	1.536209
C7	O9	1.242798
C8	C12	1.528052
C8	N10	1.451239
C8	H11	1.088786
N10	C21	1.373366
N10	H13	1.009879
C12	S19	1.807533
C12	H15	1.092815
C12	H14	1.088775
O16	H17	0.967515
S19	H20	1.337811
C21	C23	1.519686
C21	O22	1.209774
C23	C26	1.535308
C23	H24	1.090531
C23	H25	1.089876
C26	C29	1.527535
C26	H28	1.091230
C26	H27	1.089283
C29	C34	1.525203
C29	N31	1.508627
C29	H30	1.089586
N31	H33	1.064929
N31	H32	1.020276
N31	H38	1.017532
C34	O36	1.349739
C34	O35	1.191001
O36	H37	0.968042

Total SCF energy

	Value	Units
Total Energy	-1406.23267443	Eh
Nuclear Repulsion	1802.69348480	Eh
Electronic Energy	-3208.92615922	Eh
One Electron Energy	-5488.98567668	Eh
Two Electron Energy	2280.05951745	Eh
Potential Energy	-2806.86592849	Eh
Kinetic Energy	1400.63325406	Eh
Virial Ratio	2.00399778
Dispersion correction	-0.078229594	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.84713	-3.29366	0.55347
y	-4.92443	1.75053	-3.17389
z	1.13423	-1.81214	-0.67791
μ [Debye]			8.36846

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1406.23267443	Eh
Final Single Point Energy	-1406.31659044
Nuclear Repulsion	1802.6934848	Eh
Zero point vibrational energy	0.30984058	Eh
Dispersion correction	-0.078229594	Eh


Total enthalpy	-1405.98166196	Eh
Final Gibbs free energy	-1406.0486044	Eh

Report data

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