/AAA AAA-H_tt_011_OptFreq

Title:	/AAA AAA-H_tt_011_OptFreq
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/304182
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_tt_011_OptFreq
N	3.362495	-1.085742	-0.770112
H	4.048889	-1.829430	-0.670041
C	2.089075	-1.376435	-0.035154
H	1.545650	-2.121541	-0.616650
C	2.380064	-1.861101	1.377863
C	1.364655	-0.020129	-0.041231
H	2.935159	-1.105045	1.936549
H	1.444548	-2.050842	1.904215
H	2.950667	-2.791416	1.364928
O	2.045278	0.987924	-0.098128
N	0.018584	-0.026102	-0.017872
H	-0.464869	-0.906340	0.034092
C	-0.759080	1.197413	-0.302286
H	-1.791386	0.864800	-0.435644
C	-0.687402	2.237104	0.801067
C	-0.252472	1.745752	-1.655411
H	-1.042915	1.808677	1.738533
H	0.331294	2.596902	0.923048
H	-1.319632	3.085909	0.541324
O	0.290481	2.822457	-1.771715
H	3.151787	-0.898479	-1.783199
H	3.725189	-0.200566	-0.396574
N	-0.408601	0.874228	-2.699234
H	-0.789119	-0.030877	-2.483456
C	0.455505	0.920371	-3.883414
H	0.218193	0.030681	-4.465496
C	0.269088	2.153395	-4.756237
C	1.873880	0.677314	-3.355449
H	0.456414	3.080582	-4.218611
H	0.931461	2.096472	-5.621513
H	-0.760381	2.181034	-5.113069
O	2.276147	-0.459190	-3.161663
O	2.624725	1.709276	-3.031450
H	2.093972	2.520712	-2.985040

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	1.498754
N1	H21	1.051575
N1	H22	1.026944
N1	H2	1.016967
C3	C6	1.537656
C3	C5	1.521904
C3	H4	1.090244
C5	H7	1.091733
C5	H9	1.091440
C5	H8	1.090063
C6	N11	1.346287
C6	O10	1.217644
N11	C13	1.477377
N11	H12	1.005607
C13	C16	1.545404
C13	C15	1.517723
C13	H14	1.092736
C15	H17	1.090313
C15	H19	1.089794
C15	H18	1.087233
C16	N23	1.368757
C16	O20	1.211453
N23	C25	1.466660
N23	H24	1.005271
C25	C28	1.532844
C25	C27	1.522143
C25	H26	1.089351
C27	H30	1.091183
C27	H31	1.089908
C27	H29	1.088030
C28	O33	1.316696
C28	O32	1.221070
O33	H34	0.970712

Total SCF energy

	Value	Units
Total Energy	-819.34605971	Eh
Nuclear Repulsion	1295.59583686	Eh
Electronic Energy	-2114.94189657	Eh
One Electron Energy	-3672.26786598	Eh
Two Electron Energy	1557.32596940	Eh
Potential Energy	-1634.58876819	Eh
Kinetic Energy	815.24270848	Eh
Virial Ratio	2.00503329
Dispersion correction	-0.066328189	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.00737	2.36753	0.36016
y	-5.09968	2.03568	-3.06400
z	5.65458	-4.75676	0.89782
μ [Debye]			8.16700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-819.34605971	Eh
Final Single Point Energy	-819.41774903
Nuclear Repulsion	1295.59583686	Eh
Zero point vibrational energy	0.2937385	Eh
Dispersion correction	-0.066328189	Eh


Total enthalpy	-819.104011	Eh
Final Gibbs free energy	-819.16057331	Eh

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