/YGG YGG-H_tt_076_OptFreq

Title:	/YGG YGG-H_tt_076_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/303523
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_076_OptFreq
N	-1.492639	1.936569	2.730413
H	-2.288753	2.276907	2.219260
C	-1.598843	1.844474	4.165504
C	-2.184769	0.508578	4.600363
H	-0.614614	1.950351	4.621477
H	-2.228262	2.649115	4.545481
O	-2.553946	-0.358501	3.853793
C	-0.591143	1.167270	2.080653
C	-0.716192	1.155508	0.549615
O	0.281966	0.536386	2.647050
N	-0.003604	0.009420	0.025520
H	-0.281879	2.070896	0.147621
H	-1.759150	1.097882	0.239832
H	-0.455211	-0.887802	0.138528
C	1.329711	0.008728	0.048256
C	2.039236	-1.362356	-0.008380
O	2.037258	1.011511	0.092184
H	1.858301	-1.836227	-0.972950
O	-2.238722	0.428457	5.934297
H	-2.626276	-0.424601	6.171211
N	3.490715	-0.972451	0.057205
H	4.036638	-1.291801	-0.738069
H	3.418235	0.088015	0.069083
H	3.931847	-1.297866	0.915064
C	1.675014	-2.312198	1.142321
H	1.758574	-1.766708	2.085531
H	2.407893	-3.125876	1.149174
C	0.281709	-2.882109	1.001568
C	-0.027632	-3.757747	-0.036797
C	-0.729869	-2.524975	1.895446
C	-1.311929	-4.256841	-0.192944
H	0.741751	-4.072498	-0.736069
C	-2.017996	-3.010204	1.748583
H	-0.516859	-1.839279	2.706293
C	-2.313904	-3.880750	0.701062
H	-1.534440	-4.942338	-1.003814
H	-2.798061	-2.717673	2.439627
O	-3.588796	-4.325980	0.602584
H	-3.676529	-4.938368	-0.132182

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	1.441959
N1	C8	1.351556
N1	H2	1.005438
C3	C4	1.522179
C3	H6	1.089953
C3	H5	1.089875
C4	O19	1.337427
C4	O7	1.202283
C8	C9	1.536181
C8	O10	1.217021
C9	N11	1.447748
C9	H12	1.090029
C9	H13	1.089517
N11	C15	1.333509
N11	H14	1.010805
C15	C16	1.544832
C15	O17	1.228058
C16	C25	1.535894
C16	N21	1.504367
C16	H18	1.089810
O19	H20	0.966454
N21	H23	1.063006
N21	H24	1.018044
N21	H22	1.016109
C25	C28	1.511922
C25	H27	1.095094
C25	H26	1.092789
C28	C30	1.396371
C28	C29	1.393067
C29	C31	1.386685
C29	H32	1.086278
C30	C33	1.384300
C30	H34	1.083063
C31	C35	1.394505
C31	H36	1.084863
C33	C35	1.393812
C33	H37	1.082413
C35	O38	1.353986
O38	H39	0.960519

Total SCF energy

	Value	Units
Total Energy	-1047.13958636	Eh
Nuclear Repulsion	1769.64898112	Eh
Electronic Energy	-2816.78856748	Eh
One Electron Energy	-4924.86763676	Eh
Two Electron Energy	2108.07906928	Eh
Potential Energy	-2089.13812836	Eh
Kinetic Energy	1041.99854200	Eh
Virial Ratio	2.00493383
Dispersion correction	-0.084497225	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.57003	-4.66585	2.90418
y	-1.78411	1.51441	-0.26970
z	-5.25119	3.21128	-2.03991
μ [Debye]			9.04688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1047.13958636	Eh
Final Single Point Energy	-1047.22926046
Nuclear Repulsion	1769.64898112	Eh
Zero point vibrational energy	0.32387825	Eh
Dispersion correction	-0.084497225	Eh


Total enthalpy	-1046.88276921	Eh
Final Gibbs free energy	-1046.94647263	Eh

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