/AAA AAA-H_ct_036_OptFreq

Title:	/AAA AAA-H_ct_036_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304247
Program:	Orca 5.0.2 - RELEASE
Author:	Haack, Alexander
Formula:	C9H18N3O4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3BJ Grid 0.1 )

JOB |

Atomic coordinates [Å]

34
/AAA AAA-H_ct_036_OptFreq
N	-1.862983	-1.088284	-1.690801
H	-0.889507	-0.962241	-1.211471
C	-2.901863	-1.165952	-0.611458
H	-3.878633	-1.164145	-1.095125
C	-2.694784	-2.471981	0.150140
C	-2.957206	-0.000320	0.391541
H	-1.707193	-2.497273	0.614024
H	-3.452852	-2.550623	0.925573
H	-2.796406	-3.327480	-0.521413
O	-3.908367	-0.028784	1.139823
N	-2.026512	0.995615	0.511005
H	-2.275692	1.603051	1.279127
C	-0.835480	1.399726	-0.227918
H	-1.001264	1.304135	-1.303418
C	-0.567418	2.873737	0.050390
C	0.335143	0.453442	0.080353
H	-1.419682	3.468526	-0.276865
H	-0.424166	3.059167	1.118564
H	0.311929	3.216428	-0.495743
O	0.271335	-0.720400	-0.319355
H	-1.859128	-1.960573	-2.216673
H	-2.038499	-0.335589	-2.351313
N	1.371360	0.912927	0.769283
H	1.387224	1.891357	0.996109
C	2.615728	0.163943	0.928137
H	3.313852	0.842801	1.424384
C	2.470440	-1.090672	1.787130
C	3.212389	-0.089930	-0.460047
H	1.833454	-1.827484	1.303248
H	3.451432	-1.530614	1.955685
H	2.038401	-0.822708	2.751517
O	2.808189	0.406186	-1.476287
O	4.274307	-0.897029	-0.385125
H	4.648260	-0.985781	-1.272370

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	1.500095
N1	H2	1.092383
N1	H21	1.018550
N1	H22	1.016677
C3	C6	1.538755
C3	C5	1.525983
C3	H4	1.089962
C5	H9	1.092332
C5	H7	1.091405
C5	H8	1.087266
C6	N11	1.368338
C6	O10	1.210555
N11	C13	1.458722
N11	H12	1.010485
C13	C16	1.536503
C13	C15	1.523818
C13	H14	1.092393
C15	H18	1.093573
C15	H19	1.090390
C15	H17	1.089598
C16	N23	1.326460
C16	O20	1.241669
N23	C25	1.461049
N23	H24	1.004503
C25	C28	1.532159
C25	C27	1.527428
C25	H26	1.092926
C27	H31	1.090186
C27	H30	1.088258
C27	H29	1.087559
C28	O33	1.335924
C28	O32	1.200938
O33	H34	0.966913

Total SCF energy

	Value	Units
Total Energy	-819.34178786	Eh
Nuclear Repulsion	1225.22560773	Eh
Electronic Energy	-2044.56739558	Eh
One Electron Energy	-3531.82693821	Eh
Two Electron Energy	1487.25954263	Eh
Potential Energy	-1634.56496368	Eh
Kinetic Energy	815.22317582	Eh
Virial Ratio	2.00505213
Dispersion correction	-0.062849035	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.36619	3.96959	-0.39660
y	-1.69689	1.75773	0.06084
z	1.19066	-2.61660	-1.42594
μ [Debye]			3.76522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34178786	Eh
Final Single Point Energy	-819.40794333
Nuclear Repulsion	1225.22560773	Eh
Zero point vibrational energy	0.29333105	Eh
Dispersion correction	-0.062849035	Eh


Total enthalpy	-819.09602489	Eh
Final Gibbs free energy	-819.15369331	Eh

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