/YGG YGG-H_ct_039_OptFreq

Title:	/YGG YGG-H_ct_039_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303970
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_039_OptFreq
N	-2.240644	-1.790418	-1.901660
H	-2.960865	-1.153586	-1.600415
C	-2.453918	-2.507866	-3.150259
C	-3.815647	-2.240166	-3.760429
H	-1.699202	-2.228681	-3.887754
H	-2.364129	-3.583090	-2.989059
O	-4.177651	-2.742529	-4.780499
C	-1.141999	-1.961146	-1.179900
C	-0.998860	-1.148862	0.105169
O	-0.240576	-2.741241	-1.522931
N	-0.029125	-0.076419	-0.018777
H	-0.754228	-1.837112	0.916911
H	-1.948583	-0.690654	0.378165
H	-0.407799	0.858534	-0.046273
C	1.340678	-0.026770	-0.016326
C	2.273814	-1.242082	-0.065328
O	1.902848	1.044687	-0.034156
H	3.029926	-1.052098	0.695847
O	-4.555587	-1.379667	-3.029811
H	-5.401720	-1.256756	-3.481968
N	1.696089	-2.592914	0.220207
H	2.433462	-3.277490	0.018400
H	1.404107	-2.705083	1.186782
H	0.887980	-2.783192	-0.458810
C	2.952299	-1.309515	-1.447939
H	3.450539	-0.352926	-1.599039
H	2.183966	-1.411041	-2.217928
C	3.921050	-2.464332	-1.514517
C	5.151791	-2.400346	-0.853017
C	3.592881	-3.638875	-2.186426
C	6.025136	-3.470699	-0.861828
H	5.439395	-1.488953	-0.337832
C	4.461826	-4.724356	-2.204717
H	2.650706	-3.707513	-2.722232
C	5.681922	-4.641907	-1.541178
H	6.984282	-3.418242	-0.362284
H	4.194376	-5.626376	-2.744810
O	6.578987	-5.654595	-1.515501
H	6.270751	-6.394107	-2.045418

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	1.455753
N1	C8	1.325559
N1	H2	1.007483
C3	C4	1.516007
C3	H5	1.091531
C3	H6	1.090942
C4	O19	1.349730
C4	O7	1.193297
C8	C9	1.526989
C8	O10	1.240476
C9	N11	1.451166
C9	H12	1.091997
C9	H13	1.089245
N11	C15	1.370705
N11	H14	1.009102
C15	C16	1.533012
C15	O17	1.210113
C16	C25	1.541591
C16	N21	1.496677
C16	H18	1.089581
O19	H20	0.967209
N21	H24	1.072525
N21	H22	1.026201
N21	H23	1.015925
C25	C28	1.508812
C25	H27	1.092486
C25	H26	1.089099
C28	C29	1.398714
C28	C30	1.392375
C29	C31	1.381472
C29	H32	1.085711
C30	C33	1.390564
C30	H34	1.086045
C31	C35	1.396796
C31	H36	1.082708
C33	C35	1.391300
C33	H37	1.084836
C35	O38	1.353116
O38	H39	0.960572

Total SCF energy

	Value	Units
Total Energy	-1047.12707270	Eh
Nuclear Repulsion	1654.38892895	Eh
Electronic Energy	-2701.51600166	Eh
One Electron Energy	-4692.57113742	Eh
Two Electron Energy	1991.05513577	Eh
Potential Energy	-2089.08438677	Eh
Kinetic Energy	1041.95731407	Eh
Virial Ratio	2.00496158
Dispersion correction	-0.081282763	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.92118	-4.74003	-1.81885
y	-1.30103	0.86577	-0.43526
z	5.27331	-3.22431	2.04899
μ [Debye]			7.05139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.1270727	Eh
Final Single Point Energy	-1047.21315677
Nuclear Repulsion	1654.38892895	Eh
Zero point vibrational energy	0.3235949	Eh
Dispersion correction	-0.081282763	Eh


Total enthalpy	-1046.86654304	Eh
Final Gibbs free energy	-1046.93095896	Eh

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