/YGG YGG-H_cc_121_OptFreq

Title:	/YGG YGG-H_cc_121_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304039
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_121_OptFreq
N	-2.914439	-2.175630	0.432167
H	-3.284457	-2.755071	1.172152
C	-3.461564	-2.373687	-0.908805
C	-3.821771	-1.086508	-1.649599
H	-2.787742	-2.939004	-1.552554
H	-4.379214	-2.955856	-0.808754
O	-3.669446	-0.973506	-2.833849
C	-1.661833	-1.715904	0.679145
C	-0.953364	-0.976837	-0.448186
O	-1.093069	-1.921819	1.745719
N	0.003990	0.005376	0.012597
H	-1.655836	-0.472266	-1.105400
H	-0.479795	-1.731620	-1.076030
H	-0.332489	0.957406	0.030122
C	1.371511	-0.018785	-0.056757
C	2.157687	-1.330680	0.067669
O	2.025848	0.992567	-0.141933
H	2.989354	-1.072728	0.721615
O	-4.308878	-0.085578	-0.909511
H	-4.363772	-0.338593	0.019993
N	1.387191	-2.423621	0.765775
H	1.999066	-2.961983	1.375954
H	0.572009	-2.072518	1.332231
H	0.998083	-3.065725	0.068192
C	2.698173	-1.822866	-1.289934
H	3.379088	-2.660456	-1.117305
H	3.289339	-1.003152	-1.698886
C	1.572619	-2.212328	-2.212845
C	1.040688	-3.503672	-2.184581
C	0.933327	-1.255429	-3.003267
C	-0.147823	-3.809115	-2.834483
H	1.569051	-4.296785	-1.659606
C	-0.249114	-1.547728	-3.665479
H	1.348874	-0.255840	-3.076024
C	-0.823241	-2.815367	-3.542079
H	-0.564572	-4.808458	-2.804280
H	-0.745415	-0.789093	-4.260240
O	-2.017755	-3.140087	-4.083188
H	-2.538913	-2.346185	-4.253852

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	1.461772
N1	C8	1.356970
N1	H2	1.010071
C3	C4	1.528187
C3	H6	1.091335
C3	H5	1.089969
C4	O19	1.336736
C4	O7	1.199342
C8	C9	1.522834
C8	O10	1.226162
C9	N11	1.446924
C9	H13	1.090024
C9	H12	1.086273
N11	C15	1.369492
N11	H14	1.009894
C15	C16	1.534478
C15	O17	1.207578
C16	C25	1.541901
C16	N21	1.508488
C16	H18	1.088970
O19	H20	0.964887
N21	H23	1.052933
N21	H24	1.024853
N21	H22	1.018108
C25	C28	1.506757
C25	H26	1.093162
C25	H27	1.090252
C28	C29	1.396896
C28	C30	1.396108
C29	C31	1.388606
C29	H32	1.088023
C30	C33	1.386409
C30	H34	1.084966
C31	C35	1.394423
C31	H36	1.083180
C33	C35	1.397053
C33	H37	1.084243
C35	O38	1.350965
O38	H39	0.964890

Total SCF energy

	Value	Units
Total Energy	-1047.10456719	Eh
Nuclear Repulsion	1860.51465896	Eh
Electronic Energy	-2907.61922614	Eh
One Electron Energy	-5102.44164215	Eh
Two Electron Energy	2194.82241601	Eh
Potential Energy	-2089.07841877	Eh
Kinetic Energy	1041.97385158	Eh
Virial Ratio	2.00492403
Dispersion correction	-0.092416700	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.92305	-5.27443	0.64861
y	-6.18789	4.18357	-2.00431
z	2.67644	-0.39107	2.28537
μ [Debye]			7.90041

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.10456719	Eh
Final Single Point Energy	-1047.20403277
Nuclear Repulsion	1860.51465896	Eh
Zero point vibrational energy	0.32499498	Eh
Dispersion correction	-0.092416700	Eh


Total enthalpy	-1046.85578478	Eh
Final Gibbs free energy	-1046.91766791	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License