/YGG YGG-H_cc_039_OptFreq

Title:	/YGG YGG-H_cc_039_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304117
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_039_OptFreq
N	-3.086795	-1.900779	-0.630086
H	-4.014741	-1.672683	-0.950648
C	-2.884207	-3.195194	-0.002044
C	-1.874776	-4.064573	-0.749039
H	-2.546786	-3.097901	1.031228
H	-3.840088	-3.715300	0.003260
O	-0.690843	-4.136675	-0.478226
C	-2.225289	-0.839748	-0.577002
C	-0.817620	-1.200066	-0.125857
O	-2.525419	0.283307	-0.902004
N	0.012931	-0.037732	-0.010753
H	-0.431814	-1.877542	-0.886219
H	-0.893572	-1.747808	0.819404
H	-0.445468	0.861096	-0.102044
C	1.366043	-0.036701	-0.067916
C	2.160418	-1.358651	-0.160228
O	2.035279	0.969673	-0.104927
H	3.121040	-1.118541	0.292862
O	-2.431035	-4.732007	-1.746775
H	-1.757993	-5.257066	-2.202890
N	1.661360	-2.560022	0.622453
H	2.378267	-3.287181	0.519378
H	1.544420	-2.347882	1.611797
H	0.789307	-2.975053	0.263550
C	2.391205	-1.801150	-1.610411
H	2.818147	-0.943720	-2.132157
H	1.437545	-2.030702	-2.093084
C	3.314072	-2.995586	-1.659885
C	2.820212	-4.283907	-1.842494
C	4.688708	-2.833303	-1.459027
C	3.666828	-5.387102	-1.829349
H	1.758647	-4.436961	-2.012865
C	5.542021	-3.919338	-1.444688
H	5.100049	-1.836871	-1.330267
C	5.032407	-5.206398	-1.631707
H	3.266439	-6.383119	-1.985665
H	6.608270	-3.794366	-1.304430
O	5.917818	-6.228188	-1.610504
H	5.479188	-7.063548	-1.790695

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	1.452924
N1	C8	1.367771
N1	H2	1.007905
C3	C4	1.527342
C3	H5	1.091316
C3	H6	1.088231
C4	O19	1.323015
C4	O7	1.216649
C8	C9	1.521477
C8	O10	1.207045
C9	N11	1.433208
C9	H13	1.095129
C9	H12	1.089023
N11	C15	1.354319
N11	H14	1.013092
C15	C16	1.545026
C15	O17	1.209147
C16	C25	1.533655
C16	N21	1.518203
C16	H18	1.088916
O19	H20	0.967840
N21	H24	1.030310
N21	H22	1.026324
N21	H23	1.018568
C25	C28	1.510235
C25	H27	1.093222
C25	H26	1.090727
C28	C30	1.398679
C28	C29	1.391767
C29	C31	1.390673
C29	H32	1.085989
C30	C33	1.381239
C30	H34	1.085660
C31	C35	1.391590
C31	H36	1.084802
C33	C35	1.396856
C33	H37	1.082671
C35	O38	1.352205
O38	H39	0.960568

Total SCF energy

	Value	Units
Total Energy	-1047.10962582	Eh
Nuclear Repulsion	1715.13785765	Eh
Electronic Energy	-2762.24748347	Eh
One Electron Energy	-4813.02206791	Eh
Two Electron Energy	2050.77458445	Eh
Potential Energy	-2089.06566875	Eh
Kinetic Energy	1041.95604293	Eh
Virial Ratio	2.00494607
Dispersion correction	-0.083915168	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.02841	-2.22356	-1.19516
y	-4.80095	2.03824	-2.76271
z	2.65407	-1.24605	1.40803
μ [Debye]			8.44685

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10962582	Eh
Final Single Point Energy	-1047.19867054
Nuclear Repulsion	1715.13785765	Eh
Zero point vibrational energy	0.32440754	Eh
Dispersion correction	-0.083915168	Eh


Total enthalpy	-1046.85080728	Eh
Final Gibbs free energy	-1046.91515679	Eh

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