/YGG YGG-H_tt_045_OptFreq

Title:	/YGG YGG-H_tt_045_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303553
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_tt_045_OptFreq
N	-1.381229	1.783575	-2.832937
H	-1.880370	2.539957	-2.383203
C	-1.424472	1.783189	-4.279529
C	-2.258449	2.969140	-4.716955
H	-0.423324	1.866459	-4.707529
H	-1.869817	0.863858	-4.665174
O	-2.768268	3.742432	-3.949548
C	-0.712908	0.877155	-2.129861
C	-0.767202	1.040041	-0.603483
O	-0.088613	-0.048075	-2.663508
N	-0.002883	-0.010564	0.025029
H	-1.801601	1.004113	-0.261356
H	-0.349126	2.007892	-0.327901
H	-0.441114	-0.915674	0.060705
C	1.353044	0.024677	-0.114721
C	2.016538	-1.353015	-0.246198
O	1.987025	1.042777	-0.268017
H	1.394634	-2.119266	0.217106
O	-2.348522	3.038264	-6.044110
H	-2.887364	3.807909	-6.274283
N	1.959451	-1.591964	-1.739219
H	1.978190	-2.582468	-1.969887
H	1.110062	-1.122823	-2.150667
H	2.800850	-1.169307	-2.150938
C	3.465565	-1.420900	0.286316
H	3.599451	-2.375907	0.795247
H	3.568898	-0.635855	1.035898
C	4.526510	-1.274325	-0.781012
C	5.183776	-2.399768	-1.274367
C	4.846922	-0.026914	-1.327702
C	6.133474	-2.296986	-2.281599
H	4.970794	-3.377251	-0.852297
C	5.789721	0.088549	-2.334894
H	4.352624	0.861471	-0.953379
C	6.439901	-1.047741	-2.815897
H	6.644539	-3.184194	-2.640315
H	6.048575	1.054364	-2.750339
O	7.355786	-0.869697	-3.796116
H	7.774305	-1.703771	-4.023970

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	1.447238
N1	C8	1.327617
N1	H2	1.011690
C3	C4	1.514377
C3	H5	1.091978
C3	H6	1.091890
C4	O19	1.332003
C4	O7	1.202834
C8	C9	1.536004
C8	O10	1.237164
C9	N11	1.443254
C9	H12	1.090102
C9	H13	1.089710
N11	C15	1.363565
N11	H14	1.006252
C15	C16	1.534779
C15	O17	1.209115
C16	C25	1.545270
C16	N21	1.513099
C16	H18	1.090209
O19	H20	0.967307
N21	H23	1.053966
N21	H24	1.027669
N21	H22	1.017181
C25	C28	1.512044
C25	H26	1.090401
C25	H27	1.090342
C28	C30	1.399131
C28	C29	1.393564
C29	C31	1.388167
C29	H32	1.085807
C30	C33	1.384427
C30	H34	1.083363
C31	C35	1.392833
C31	H36	1.084898
C33	C35	1.394723
C33	H37	1.082774
C35	O38	1.353283
O38	H39	0.960601

Total SCF energy

	Value	Units
Total Energy	-1047.14185592	Eh
Nuclear Repulsion	1660.08009101	Eh
Electronic Energy	-2707.22194693	Eh
One Electron Energy	-4704.87581060	Eh
Two Electron Energy	1997.65386368	Eh
Potential Energy	-2089.12574868	Eh
Kinetic Energy	1041.98389276	Eh
Virial Ratio	2.00495014
Dispersion correction	-0.081582043	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.45686	-3.62039	-1.16354
y	-8.84372	6.29539	-2.54833
z	4.33669	-4.11429	0.22240
μ [Debye]			7.14298

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.14185592	Eh
Final Single Point Energy	-1047.22851201
Nuclear Repulsion	1660.08009101	Eh
Zero point vibrational energy	0.32402734	Eh
Dispersion correction	-0.081582043	Eh


Total enthalpy	-1046.8815714	Eh
Final Gibbs free energy	-1046.94578415	Eh

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