/YGG YGG-H_tt_020_OptFreq

Title:	/YGG YGG-H_tt_020_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303578
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_020_OptFreq
N	0.611436	1.997072	-2.318915
H	1.197124	2.349413	-1.576941
C	1.280165	1.655403	-3.571465
C	1.872623	0.264396	-3.357377
H	0.563194	1.671691	-4.390880
H	2.080519	2.364164	-3.763024
O	3.022932	0.082871	-3.013462
C	-0.502460	1.316603	-1.954094
C	-0.737664	1.207779	-0.449953
O	-1.165329	0.657084	-2.743307
N	-0.017287	-0.013373	-0.081337
H	-1.796213	1.074202	-0.245892
H	-0.347210	2.051268	0.116049
H	-0.508293	-0.891343	-0.152431
C	1.321390	-0.027991	-0.003867
C	2.008777	-1.399781	-0.073332
O	2.019246	0.975995	0.071585
H	1.523730	-2.020723	-0.826183
O	1.025695	-0.755476	-3.421290
H	0.109346	-0.428923	-3.538795
N	3.387671	-1.096123	-0.576295
H	3.706748	-0.247065	-0.095683
H	4.032387	-1.865901	-0.412532
H	3.361512	-0.849779	-1.593159
C	2.053528	-2.122461	1.276740
H	2.639103	-3.040138	1.160884
H	2.564420	-1.491067	2.008320
C	0.654599	-2.441496	1.746398
C	0.094640	-1.778452	2.831189
C	-0.128845	-3.367476	1.054032
C	-1.214826	-2.023688	3.221468
H	0.683700	-1.056435	3.386695
C	-1.438607	-3.615941	1.423918
H	0.290627	-3.919514	0.217678
C	-1.987918	-2.941508	2.515483
H	-1.632800	-1.503816	4.076981
H	-2.045321	-4.340559	0.895709
O	-3.271227	-3.227407	2.835338
H	-3.538299	-2.749539	3.624760

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	1.460417
N1	C8	1.355322
N1	H2	1.008811
C3	C4	1.527004
C3	H5	1.088923
C3	H6	1.086096
C4	O19	1.327219
C4	O7	1.214265
C8	C9	1.526304
C8	O10	1.223609
C9	N11	1.464934
C9	H13	1.088249
C9	H12	1.086283
N11	C15	1.340996
N11	H14	1.008451
C15	C16	1.535947
C15	O17	1.225024
C16	C25	1.531980
C16	N21	1.498842
C16	H18	1.089782
O19	H20	0.979867
N21	H24	1.046605
N21	H22	1.026498
N21	H23	1.017367
C25	C28	1.509756
C25	H26	1.094738
C25	H27	1.093105
C28	C30	1.396637
C28	C29	1.389227
C29	C31	1.388222
C29	H32	1.084844
C30	C33	1.383484
C30	H34	1.086366
C31	C35	1.392293
C31	H36	1.084837
C33	C35	1.395749
C33	H37	1.082672
C35	O38	1.353118
O38	H39	0.960662

Total SCF energy

	Value	Units
Total Energy	-1047.13601656	Eh
Nuclear Repulsion	1814.31067978	Eh
Electronic Energy	-2861.44669634	Eh
One Electron Energy	-5011.60972814	Eh
Two Electron Energy	2150.16303180	Eh
Potential Energy	-2089.12942674	Eh
Kinetic Energy	1041.99341018	Eh
Virial Ratio	2.00493535
Dispersion correction	-0.087622771	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.44429	-2.55319	1.89110
y	-1.26376	1.56088	0.29713
z	3.84626	-3.34413	0.50212
μ [Debye]			5.03037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13601656	Eh
Final Single Point Energy	-1047.23033666
Nuclear Repulsion	1814.31067978	Eh
Zero point vibrational energy	0.3254403	Eh
Dispersion correction	-0.087622771	Eh


Total enthalpy	-1046.88233388	Eh
Final Gibbs free energy	-1046.9444442	Eh

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