/YGG YGG-H_ct_103_OptFreq

Title:	/YGG YGG-H_ct_103_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303908
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_103_OptFreq
N	-0.240861	-3.119448	-1.744753
H	-0.409298	-3.647873	-0.903023
C	0.527879	-3.744353	-2.818237
C	1.991033	-3.332427	-2.623842
H	0.455146	-4.824536	-2.729183
H	0.140065	-3.426892	-3.785759
O	2.784676	-3.966576	-1.985525
C	-0.381300	-1.776245	-1.707825
C	-0.866708	-1.181989	-0.388145
O	-0.049174	-1.056378	-2.640426
N	-0.026184	-0.056103	-0.010666
H	-0.901383	-1.931133	0.403287
H	-1.877919	-0.802999	-0.533341
H	-0.431862	0.866219	-0.059423
C	1.318409	-0.040650	0.044818
C	2.102321	-1.366348	0.082787
O	1.977476	0.984846	0.111037
H	1.641715	-2.168913	-0.476894
O	2.320170	-2.111268	-3.097424
H	1.506005	-1.631906	-3.360975
N	3.399044	-1.042265	-0.596820
H	3.316074	-1.215201	-1.608224
H	3.564296	-0.037647	-0.420226
H	4.166900	-1.607787	-0.240041
C	2.332230	-1.847006	1.522427
H	2.646812	-1.009669	2.148635
H	3.140689	-2.584441	1.511621
C	1.070949	-2.487513	2.046428
C	0.183274	-1.787777	2.860288
C	0.735470	-3.780220	1.650405
C	-1.019414	-2.350121	3.254114
H	0.431186	-0.784860	3.190750
C	-0.466912	-4.358566	2.035531
H	1.427576	-4.355463	1.040823
C	-1.351958	-3.639511	2.840378
H	-1.707864	-1.812630	3.893921
H	-0.703651	-5.376010	1.740765
O	-2.538474	-4.137131	3.257542
H	-2.638759	-5.054128	2.989335

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	1.460765
N1	C8	1.351030
N1	H2	1.008025
C3	C4	1.532414
C3	H6	1.089624
C3	H5	1.086285
C4	O19	1.350496
C4	O7	1.199776
C8	C9	1.526537
C8	O10	1.224035
C9	N11	1.454851
C9	H12	1.090314
C9	H13	1.089616
N11	C15	1.345826
N11	H14	1.008776
C15	C16	1.540596
C15	O17	1.220818
C16	C25	1.535074
C16	N21	1.499462
C16	H18	1.081439
O19	H20	0.980873
N21	H23	1.033320
N21	H22	1.029431
N21	H24	1.018189
C25	C28	1.508528
C25	H27	1.094319
C25	H26	1.091894
C28	C30	1.393008
C28	C29	1.392826
C29	C31	1.384842
C29	H32	1.084670
C30	C33	1.388715
C30	H34	1.086971
C31	C35	1.394378
C31	H36	1.082688
C33	C35	1.395753
C33	H37	1.085415
C35	O38	1.352580
O38	H39	0.960664

Total SCF energy

	Value	Units
Total Energy	-1047.12527273	Eh
Nuclear Repulsion	1861.75489953	Eh
Electronic Energy	-2908.88017226	Eh
One Electron Energy	-5105.32920529	Eh
Two Electron Energy	2196.44903303	Eh
Potential Energy	-2089.12012604	Eh
Kinetic Energy	1041.99485331	Eh
Virial Ratio	2.00492365
Dispersion correction	-0.091462813	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.31946	-0.83784	0.48161
y	-2.00376	1.49068	-0.51309
z	2.21394	-2.59639	-0.38246
μ [Debye]			2.03579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.12527273	Eh
Final Single Point Energy	-1047.22342738
Nuclear Repulsion	1861.75489953	Eh
Zero point vibrational energy	0.32568093	Eh
Dispersion correction	-0.091462813	Eh


Total enthalpy	-1046.87497065	Eh
Final Gibbs free energy	-1046.93689624	Eh

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