/YGG YGG-H_ct_024_OptFreq

Title:	/YGG YGG-H_ct_024_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303985
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_024_OptFreq
N	-0.435767	-0.336033	2.690394
H	-0.166763	0.535034	2.267249
C	-0.011881	-0.587222	4.039182
C	1.425573	-1.098507	4.086237
H	-0.070821	0.330644	4.628314
H	-0.669700	-1.329536	4.494680
O	2.159418	-1.071444	3.125907
C	-0.707136	-1.404790	1.885351
C	-0.847410	-1.113745	0.392281
O	-0.832447	-2.529058	2.325145
N	0.060158	-0.084016	-0.090322
H	-0.719998	-2.050078	-0.141704
H	-1.864018	-0.768763	0.200014
H	-0.320676	0.843102	-0.213953
C	1.409596	-0.058531	-0.074008
C	2.304050	-1.323209	-0.132313
O	2.022154	1.000168	-0.101996
H	2.685604	-1.301781	-1.154257
O	1.866376	-1.560245	5.246928
H	1.178180	-1.564783	5.922490
N	3.474993	-0.939400	0.731508
H	3.219370	-1.054865	1.726757
H	4.301961	-1.491142	0.518126
H	3.646903	0.058958	0.554233
C	1.861672	-2.741203	0.212355
H	1.357608	-2.765876	1.177711
H	2.781621	-3.324723	0.341918
C	1.009603	-3.428969	-0.835239
C	0.131719	-4.429364	-0.421452
C	1.085751	-3.143640	-2.197445
C	-0.646698	-5.124555	-1.332640
H	0.037232	-4.655275	0.634792
C	0.308597	-3.825674	-3.119692
H	1.755818	-2.381145	-2.578647
C	-0.560725	-4.824375	-2.690520
H	-1.324690	-5.897743	-0.986835
H	0.368913	-3.600207	-4.176818
O	-1.295071	-5.459811	-3.634958
H	-1.842002	-6.139677	-3.233560

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	1.435968
N1	C8	1.365275
N1	H2	1.005073
C3	C4	1.526401
C3	H5	1.092258
C3	H6	1.091437
C4	O19	1.324656
C4	O7	1.208923
C8	C9	1.527626
C8	O10	1.213713
C9	N11	1.454966
C9	H13	1.090629
C9	H12	1.085400
N11	C15	1.349777
N11	H14	1.009885
C15	C16	1.550115
C15	O17	1.223460
C16	C25	1.524861
C16	N21	1.504860
C16	H18	1.091060
O19	H20	0.964375
N21	H22	1.034019
N21	H24	1.028445
N21	H23	1.016773
C25	C28	1.515420
C25	H27	1.097082
C25	H26	1.089312
C28	C30	1.393849
C28	C29	1.393804
C29	C31	1.385456
C29	H32	1.084258
C30	C33	1.385525
C30	H34	1.084299
C31	C35	1.393319
C31	H36	1.084930
C33	C35	1.391874
C33	H37	1.082584
C35	O38	1.354624
O38	H39	0.960454

Total SCF energy

	Value	Units
Total Energy	-1047.12325352	Eh
Nuclear Repulsion	1782.13586594	Eh
Electronic Energy	-2829.25911945	Eh
One Electron Energy	-4948.18395494	Eh
Two Electron Energy	2118.92483549	Eh
Potential Energy	-2089.11843879	Eh
Kinetic Energy	1041.99518527	Eh
Virial Ratio	2.00492139
Dispersion correction	-0.086534522	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.97750	-0.86900	1.10850
y	0.35652	1.02830	1.38481
z	-0.01747	1.75966	1.74218
μ [Debye]			6.31967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12325352	Eh
Final Single Point Energy	-1047.21506188
Nuclear Repulsion	1782.13586594	Eh
Zero point vibrational energy	0.32487319	Eh
Dispersion correction	-0.086534522	Eh


Total enthalpy	-1046.86689301	Eh
Final Gibbs free energy	-1046.93009227	Eh

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