/YGG YGG-H_ct_035_OptFreq

Title:	/YGG YGG-H_ct_035_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303974
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_ct_035_OptFreq
N	-2.621906	-1.471517	1.698031
H	-3.328694	-1.039841	1.114909
C	-3.104056	-1.938799	2.979951
C	-4.595454	-1.624189	3.039810
H	-2.941768	-3.014534	3.088373
H	-2.578804	-1.437559	3.797407
O	-5.164549	-1.087387	2.132177
C	-1.358768	-1.578749	1.316809
C	-0.990026	-1.034880	-0.062032
O	-0.489862	-2.091945	2.040305
N	0.002408	0.014409	0.034989
H	-1.866441	-0.630252	-0.567904
H	-0.638818	-1.853953	-0.692533
H	-0.346397	0.961197	0.056089
C	1.362364	-0.003468	-0.069037
C	2.209266	-1.286091	-0.077350
O	1.989343	1.027384	-0.169479
H	3.066491	-1.025589	0.541346
O	-5.230915	-1.981297	4.156533
H	-4.642843	-2.394350	4.797638
N	1.588227	-2.505584	0.539157
H	1.168168	-3.078741	-0.197731
H	2.304657	-3.068367	0.992210
H	0.807144	-2.294481	1.256975
C	2.677094	-1.613567	-1.507312
H	3.429800	-2.404758	-1.457996
H	3.169314	-0.720493	-1.891457
C	1.519429	-2.025405	-2.380853
C	0.727203	-1.060266	-3.011192
C	1.161642	-3.363984	-2.524493
C	-0.395052	-1.416910	-3.733515
H	1.003247	-0.013401	-2.941776
C	0.030521	-3.739436	-3.243695
H	1.795394	-4.143291	-2.107659
C	-0.754908	-2.762460	-3.846711
H	-0.998703	-0.671976	-4.237079
H	-0.220247	-4.788869	-3.355724
O	-1.867312	-3.044180	-4.563456
H	-1.987058	-3.993558	-4.649278

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	1.447114
N1	C8	1.323762
N1	H2	1.012879
C3	C4	1.525395
C3	H6	1.093328
C3	H5	1.093297
C4	O19	1.333569
C4	O7	1.198258
C8	C9	1.527405
C8	O10	1.241698
C9	N11	1.447531
C9	H13	1.091677
C9	H12	1.089832
N11	C15	1.364046
N11	H14	1.009216
C15	C16	1.537021
C15	O17	1.210722
C16	C25	1.539771
C16	N21	1.500978
C16	H18	1.088798
O19	H20	0.963046
N21	H24	1.081627
N21	H22	1.023700
N21	H23	1.017474
C25	C28	1.507605
C25	H26	1.093152
C25	H27	1.089692
C28	C29	1.398729
C28	C30	1.392996
C29	C31	1.381449
C29	H32	1.084871
C30	C33	1.391995
C30	H34	1.087525
C31	C35	1.397431
C31	H36	1.083004
C33	C35	1.391046
C33	H37	1.084779
C35	O38	1.352972
O38	H39	0.960741

Total SCF energy

	Value	Units
Total Energy	-1047.12381809	Eh
Nuclear Repulsion	1719.28837307	Eh
Electronic Energy	-2766.41219117	Eh
One Electron Energy	-4821.73798199	Eh
Two Electron Energy	2055.32579082	Eh
Potential Energy	-2089.08587225	Eh
Kinetic Energy	1041.96205416	Eh
Virial Ratio	2.00495389
Dispersion correction	-0.084771173	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	9.09932	-7.64929	1.45003
y	-5.58491	3.13712	-2.44779
z	-1.70783	2.93477	1.22694
μ [Debye]			7.87532

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12381809	Eh
Final Single Point Energy	-1047.2134896
Nuclear Repulsion	1719.28837307	Eh
Zero point vibrational energy	0.32364423	Eh
Dispersion correction	-0.084771173	Eh


Total enthalpy	-1046.86763502	Eh
Final Gibbs free energy	-1046.93130111	Eh

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