/YGG YGG-H_cc_145_OptFreq

Title:	/YGG YGG-H_cc_145_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304017
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_145_OptFreq
N	-1.873294	-1.484463	-2.023586
H	-1.924036	-2.085442	-2.839083
C	-2.497036	-0.188970	-2.184765
C	-3.159860	-0.171649	-3.551835
H	-3.267652	-0.002391	-1.432668
H	-1.763288	0.618829	-2.150213
O	-3.190449	-1.122418	-4.286441
C	-1.117428	-1.901781	-1.024010
C	-0.973614	-1.042428	0.232323
O	-0.536290	-3.001122	-1.070576
N	0.043662	-0.010375	0.153196
H	-0.805711	-1.725490	1.067243
H	-1.916542	-0.539011	0.440254
H	-0.272506	0.939727	0.276121
C	1.409622	-0.057386	0.155694
C	2.249129	-1.323352	-0.073289
O	2.051992	0.964450	0.256514
H	3.086546	-1.211327	0.614742
O	-3.689251	1.019544	-3.808356
H	-4.089017	0.999475	-4.689099
N	1.623306	-2.649398	0.256286
H	2.291083	-3.385883	0.032764
H	1.425095	-2.724923	1.251955
H	0.702659	-2.865617	-0.299458
C	2.805128	-1.313128	-1.513685
H	3.313860	-2.265444	-1.692578
H	3.578751	-0.545132	-1.517358
C	1.815259	-1.028053	-2.621007
C	1.462897	0.292013	-2.917202
C	1.284694	-2.041729	-3.410973
C	0.595479	0.589106	-3.952724
H	1.892450	1.103866	-2.340857
C	0.413587	-1.760633	-4.456393
H	1.557548	-3.075191	-3.225836
C	0.067961	-0.440186	-4.730940
H	0.342914	1.614123	-4.195757
H	0.022522	-2.564956	-5.070718
O	-0.764874	-0.085628	-5.740949
H	-1.136123	-0.867197	-6.159215

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	1.446836
N1	C8	1.320848
N1	H2	1.014291
C3	C4	1.519380
C3	H5	1.092845
C3	H6	1.091842
C4	O19	1.328533
C4	O7	1.201892
C8	C9	1.528902
C8	O10	1.244363
C9	N11	1.451291
C9	H12	1.091722
C9	H13	1.088934
N11	C15	1.366771
N11	H14	1.008844
C15	C16	1.536189
C15	O17	1.211178
C16	C25	1.544014
C16	N21	1.502888
C16	H18	1.089589
O19	H20	0.967432
N21	H24	1.096902
N21	H22	1.018969
N21	H23	1.018012
C25	C28	1.512372
C25	H26	1.094402
C25	H27	1.090103
C28	C29	1.398022
C28	C30	1.390354
C29	C31	1.383107
C29	H32	1.084341
C30	C33	1.389513
C30	H34	1.084790
C31	C35	1.394036
C31	H36	1.083288
C33	C35	1.392269
C33	H37	1.085017
C35	O38	1.356261
O38	H39	0.961053

Total SCF energy

	Value	Units
Total Energy	-1047.11369338	Eh
Nuclear Repulsion	1871.17334352	Eh
Electronic Energy	-2918.28703690	Eh
One Electron Energy	-5125.42246112	Eh
Two Electron Energy	2207.13542422	Eh
Potential Energy	-2089.08855602	Eh
Kinetic Energy	1041.97486264	Eh
Virial Ratio	2.00493182
Dispersion correction	-0.090589414	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.36973	-5.30575	0.06398
y	-3.90052	2.25781	-1.64271
z	7.06786	-4.51417	2.55369
μ [Debye]			7.71967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.11369338	Eh
Final Single Point Energy	-1047.21316492
Nuclear Repulsion	1871.17334352	Eh
Zero point vibrational energy	0.32383858	Eh
Dispersion correction	-0.090589414	Eh


Total enthalpy	-1046.86284598	Eh
Final Gibbs free energy	-1046.92475116	Eh

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