/YGG YGG-H_ct_005_OptFreq

Title:	/YGG YGG-H_ct_005_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304004
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_005_OptFreq
N	-1.965420	-2.673451	-1.588470
H	-2.647084	-2.764504	-0.850901
C	-2.001098	-3.686724	-2.614292
C	-2.663269	-4.938262	-2.078262
H	-2.547533	-3.359483	-3.502612
H	-0.985026	-3.924272	-2.934666
O	-3.059422	-5.071425	-0.945308
C	-0.900163	-1.867754	-1.398858
C	-1.002651	-1.052667	-0.111912
O	0.059673	-1.813635	-2.149831
N	-0.022655	0.007477	0.029140
H	-0.961347	-1.745544	0.726907
H	-1.980979	-0.573506	-0.076488
H	-0.385046	0.947645	0.082851
C	1.312948	-0.007511	0.063784
C	2.133774	-1.312301	-0.028863
O	1.963782	1.032711	0.167292
H	1.726733	-1.970708	-0.789435
O	-2.760605	-5.874580	-3.018355
H	-3.207710	-6.646198	-2.643962
N	3.467366	-0.801093	-0.507608
H	4.251515	-1.295051	-0.088906
H	3.546855	-0.841802	-1.522261
H	3.437552	0.208610	-0.216603
C	2.305978	-2.036378	1.315970
H	2.525520	-1.314384	2.105973
H	3.168846	-2.706382	1.230015
C	1.071723	-2.840197	1.637648
C	0.708144	-3.891231	0.798236
C	0.229979	-2.513691	2.696746
C	-0.496490	-4.550390	0.956688
H	1.367365	-4.195142	-0.009422
C	-0.985364	-3.162842	2.866997
H	0.505151	-1.718000	3.380853
C	-1.374267	-4.155729	1.967881
H	-0.770757	-5.361602	0.294641
H	-1.655459	-2.894097	3.673986
O	-2.600446	-4.703572	2.113837
H	-2.830210	-5.210352	1.326881

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	1.442327
N1	C8	1.349027
N1	H2	1.008447
C3	C4	1.513983
C3	H5	1.093065
C3	H6	1.091545
C4	O19	1.330391
C4	O7	1.207582
C8	C9	1.526794
C8	O10	1.219908
C9	N11	1.450584
C9	H13	1.089943
C9	H12	1.088762
N11	C15	1.336136
N11	H14	1.009023
C15	C16	1.544285
C15	O17	1.231406
C16	C25	1.537048
C16	N21	1.506319
C16	H18	1.085197
O19	H20	0.967196
N21	H24	1.051224
N21	H23	1.018576
N21	H22	1.016954
C25	C28	1.507643
C25	H27	1.095826
C25	H26	1.092510
C28	C29	1.393368
C28	C30	1.391700
C29	C31	1.382295
C29	H32	1.085931
C30	C33	1.388323
C30	H34	1.084825
C31	C35	1.395980
C31	H36	1.082402
C33	C35	1.394805
C33	H37	1.082812
C35	O38	1.350907
O38	H39	0.963804

Total SCF energy

	Value	Units
Total Energy	-1047.13218472	Eh
Nuclear Repulsion	1812.74119549	Eh
Electronic Energy	-2859.87338021	Eh
One Electron Energy	-5009.58948152	Eh
Two Electron Energy	2149.71610131	Eh
Potential Energy	-2089.13460689	Eh
Kinetic Energy	1042.00242217	Eh
Virial Ratio	2.00492299
Dispersion correction	-0.087753555	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.98593	-5.39961	2.58633
y	2.42886	-1.69519	0.73366
z	1.08987	-2.06534	-0.97548
μ [Debye]			7.26924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13218472	Eh
Final Single Point Energy	-1047.22662498
Nuclear Repulsion	1812.74119549	Eh
Zero point vibrational energy	0.3245395	Eh
Dispersion correction	-0.087753555	Eh


Total enthalpy	-1046.87882065	Eh
Final Gibbs free energy	-1046.94183876	Eh

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