/YGG YGG-H_tt_042_OptFreq

Title:	/YGG YGG-H_tt_042_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303556
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_042_OptFreq
N	0.375865	2.481815	2.388574
H	0.337412	3.277229	1.775159
C	1.041788	2.565546	3.676030
C	2.209729	1.580465	3.799844
H	1.428615	3.576293	3.811542
H	0.361375	2.339133	4.495127
O	2.572079	1.107938	4.828421
C	-0.133772	1.286562	2.010060
C	-0.624509	1.115923	0.565993
O	-0.088510	0.318306	2.748621
N	0.037712	-0.093820	0.073626
H	-0.378550	1.961688	-0.072270
H	-1.701328	0.957136	0.555458
H	-0.400671	-0.957294	0.349641
C	1.384826	-0.062867	0.083937
C	2.146204	-1.374396	0.310612
O	2.023400	0.978448	0.002588
H	2.344975	-1.868481	-0.642332
O	2.864859	1.287969	2.635068
H	2.449772	1.730059	1.880301
N	3.480075	-0.947404	0.856601
H	4.017699	-1.780120	1.111311
H	3.980570	-0.374607	0.178217
H	3.353999	-0.358185	1.697085
C	1.491772	-2.347600	1.303252
H	0.641467	-2.815076	0.800282
H	1.101874	-1.784231	2.153980
C	2.471832	-3.400398	1.763548
C	3.030695	-3.336149	3.037446
C	2.883824	-4.424282	0.905516
C	3.976670	-4.265718	3.451607
H	2.715604	-2.560214	3.728852
C	3.824427	-5.355413	1.303968
H	2.448750	-4.509296	-0.086012
C	4.375991	-5.279535	2.584895
H	4.392738	-4.206627	4.451623
H	4.135626	-6.157838	0.647159
O	5.287985	-6.219742	2.918346
H	5.577943	-6.105601	3.827240

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	1.451898
N1	C8	1.353378
N1	H2	1.005206
C3	C4	1.532906
C3	H5	1.090692
C3	H6	1.088643
C4	O19	1.368010
C4	O7	1.188507
C8	C9	1.534689
C8	O10	1.218622
C9	N11	1.464391
C9	H13	1.088514
C9	H12	1.087747
N11	C15	1.347509
N11	H14	1.006951
C15	C16	1.533358
C15	O17	1.224227
C16	C25	1.536470
C16	N21	1.503209
C16	H18	1.091665
O19	H20	0.968201
N21	H24	1.034160
N21	H22	1.023393
N21	H23	1.019214
C25	C28	1.510223
C25	H26	1.092946
C25	H27	1.092311
C28	C30	1.397961
C28	C29	1.392577
C29	C31	1.389423
C29	H32	1.086002
C30	C33	1.382209
C30	H34	1.086114
C31	C35	1.392290
C31	H36	1.084729
C33	C35	1.396694
C33	H37	1.082649
C35	O38	1.351633
O38	H39	0.960829

Total SCF energy

	Value	Units
Total Energy	-1047.12636578	Eh
Nuclear Repulsion	1794.38826842	Eh
Electronic Energy	-2841.51463420	Eh
One Electron Energy	-4972.25471306	Eh
Two Electron Energy	2130.74007886	Eh
Potential Energy	-2089.10900062	Eh
Kinetic Energy	1041.98263484	Eh
Virial Ratio	2.00493648
Dispersion correction	-0.086597247	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.43989	1.27905	-0.16084
y	-0.12316	1.18647	1.06331
z	-4.55992	2.46451	-2.09540
μ [Debye]			5.98658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12636578	Eh
Final Single Point Energy	-1047.21969935
Nuclear Repulsion	1794.38826842	Eh
Zero point vibrational energy	0.32495499	Eh
Dispersion correction	-0.086597247	Eh


Total enthalpy	-1046.87152542	Eh
Final Gibbs free energy	-1046.9341841	Eh

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