/YGG YGG-H_tt_081_OptFreq

Title:	/YGG YGG-H_tt_081_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303518
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_081_OptFreq
N	-1.473771	1.736489	-2.844473
H	-1.899366	2.525331	-2.386026
C	-1.374498	1.724829	-4.299952
C	-1.846608	0.414884	-4.936500
H	-1.989305	2.535963	-4.692077
H	-0.345960	1.878728	-4.622557
O	-1.354485	-0.012299	-5.934195
C	-0.738329	0.875903	-2.118406
C	-0.765276	1.047458	-0.593184
O	-0.091778	-0.018526	-2.656264
N	0.020267	0.001611	0.016947
H	-1.790462	1.008624	-0.224162
H	-0.343843	2.018804	-0.332943
H	-0.416823	-0.903053	0.075575
C	1.367994	0.033470	-0.193379
C	2.043645	-1.337999	-0.322471
O	1.988422	1.050391	-0.402658
H	1.407516	-2.121625	0.089115
O	-2.876650	-0.206536	-4.329759
H	-3.164178	0.290532	-3.557618
N	2.063103	-1.542358	-1.821330
H	2.167758	-2.523058	-2.072867
H	1.202784	-1.135652	-2.249493
H	2.884298	-1.047473	-2.191418
C	3.469081	-1.407911	0.275160
H	3.576529	-2.362924	0.790105
H	3.543439	-0.623108	1.028375
C	4.573875	-1.265418	-0.746845
C	5.229371	-2.395239	-1.232110
C	4.932537	-0.016442	-1.264976
C	6.213307	-2.295016	-2.206147
H	4.987411	-3.374480	-0.829981
C	5.910059	0.096676	-2.238670
H	4.440279	0.875633	-0.896534
C	6.556793	-1.044197	-2.714161
H	6.721682	-3.185778	-2.559669
H	6.197970	1.063229	-2.632652
O	7.505620	-0.868042	-3.661621
H	7.913917	-1.706071	-3.893760

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	1.458907
N1	C8	1.344863
N1	H2	1.006765
C3	C4	1.531025
C3	H5	1.090728
C3	H6	1.088875
C4	O19	1.347325
C4	O7	1.191665
C8	C9	1.535076
C8	O10	1.227731
C9	N11	1.443306
C9	H13	1.090341
C9	H12	1.090271
N11	C15	1.364412
N11	H14	1.006430
C15	C16	1.534306
C15	O17	1.209486
C16	C25	1.547229
C16	N21	1.512851
C16	H18	1.090015
O19	H20	0.962263
N21	H23	1.043495
N21	H24	1.027734
N21	H22	1.017839
C25	C28	1.511743
C25	H27	1.090311
C25	H26	1.090304
C28	C30	1.398942
C28	C29	1.393432
C29	C31	1.388136
C29	H32	1.085894
C30	C33	1.384350
C30	H34	1.083451
C31	C35	1.393057
C31	H36	1.084841
C33	C35	1.394972
C33	H37	1.082746
C35	O38	1.352399
O38	H39	0.960670

Total SCF energy

	Value	Units
Total Energy	-1047.12283548	Eh
Nuclear Repulsion	1701.60448303	Eh
Electronic Energy	-2748.72731851	Eh
One Electron Energy	-4787.16788587	Eh
Two Electron Energy	2038.44056735	Eh
Potential Energy	-2089.09361413	Eh
Kinetic Energy	1041.97077864	Eh
Virial Ratio	2.00494453
Dispersion correction	-0.082904419	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.26633	-2.52864	-1.26231
y	-2.24863	1.57507	-0.67355
z	7.13935	-4.87705	2.26230
μ [Debye]			6.80381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12283548	Eh
Final Single Point Energy	-1047.21117088
Nuclear Repulsion	1701.60448303	Eh
Zero point vibrational energy	0.32406152	Eh
Dispersion correction	-0.082904419	Eh


Total enthalpy	-1046.86377487	Eh
Final Gibbs free energy	-1046.92778188	Eh

Report data

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