/YGG YGG-H_cc_076_OptFreq

Title:	/YGG YGG-H_cc_076_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304083
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C13H18N3O5
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

39
/YGG YGG-H_cc_076_OptFreq
N	-2.499215	-1.289642	2.015266
H	-2.579961	-1.557734	2.985188
C	-3.635820	-0.627847	1.410658
C	-3.417454	0.865367	1.203283
H	-3.892264	-1.066236	0.443103
H	-4.502608	-0.777024	2.051898
O	-2.337602	1.392874	1.151622
C	-1.272027	-1.446652	1.509209
C	-0.960290	-1.028371	0.074973
O	-0.369451	-1.942111	2.196837
N	0.032888	0.020267	0.060347
H	-1.839009	-0.671438	-0.455125
H	-0.618364	-1.903550	-0.478604
H	-0.331063	0.955679	0.177315
C	1.383644	-0.008095	-0.088415
C	2.218789	-1.300157	-0.103218
O	2.020448	1.013067	-0.231860
H	3.120986	-1.016841	0.435950
O	-4.578842	1.494733	1.043520
H	-4.406870	2.432269	0.875813
N	1.637599	-2.478861	0.626367
H	1.185569	-3.105251	-0.044483
H	2.377516	-3.004455	1.086019
H	0.890494	-2.217030	1.360800
C	2.581601	-1.706590	-1.542645
H	3.333953	-2.498895	-1.506014
H	3.048210	-0.837644	-2.006441
C	1.365987	-2.155743	-2.312494
C	0.995343	-3.497431	-2.360730
C	0.534153	-1.219432	-2.934545
C	-0.186399	-3.901949	-2.975428
H	1.654575	-4.258095	-1.949126
C	-0.638628	-1.605480	-3.554356
H	0.816216	-0.172059	-2.936832
C	-1.010485	-2.951928	-3.568949
H	-0.448575	-4.953937	-3.013152
H	-1.274117	-0.883311	-4.051929
O	-2.176685	-3.263729	-4.183817
H	-2.295466	-4.216253	-4.222882

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	1.447548
N1	C8	1.336689
N1	H2	1.009526
C3	C4	1.523278
C3	H5	1.092754
C3	H6	1.088469
C4	O19	1.330582
C4	O7	1.202918
C8	C9	1.526162
C8	O10	1.238126
C9	N11	1.444388
C9	H13	1.090550
C9	H12	1.086532
N11	C15	1.359219
N11	H14	1.010513
C15	C16	1.538542
C15	O17	1.211968
C16	C25	1.539081
C16	N21	1.503136
C16	H18	1.088545
O19	H20	0.967819
N21	H24	1.079867
N21	H22	1.023101
N21	H23	1.017353
C25	C28	1.507356
C25	H26	1.093217
C25	H27	1.089907
C28	C30	1.398418
C28	C29	1.392778
C29	C31	1.392122
C29	H32	1.087481
C30	C33	1.381526
C30	H34	1.084691
C31	C35	1.390656
C31	H36	1.084822
C33	C35	1.396930
C33	H37	1.083030
C35	O38	1.354734
O38	H39	0.960696

Total SCF energy

	Value	Units
Total Energy	-1047.12941936	Eh
Nuclear Repulsion	1778.70443273	Eh
Electronic Energy	-2825.83385209	Eh
One Electron Energy	-4940.93961448	Eh
Two Electron Energy	2115.10576239	Eh
Potential Energy	-2089.10915566	Eh
Kinetic Energy	1041.97973630	Eh
Virial Ratio	2.00494221
Dispersion correction	-0.087028355	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.70594	-4.36559	-0.65965
y	-7.86300	5.58325	-2.27975
z	-1.54556	2.59578	1.05022
μ [Debye]			6.59661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12941936	Eh
Final Single Point Energy	-1047.22149089
Nuclear Repulsion	1778.70443273	Eh
Zero point vibrational energy	0.32454156	Eh
Dispersion correction	-0.087028355	Eh


Total enthalpy	-1046.87477522	Eh
Final Gibbs free energy	-1046.93783928	Eh

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