oxadixyl_CONF1_octanol

Title:	oxadixyl_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379931
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
oxadixyl_CONF1_octanol
O	2.489381	-1.914715	0.610117
O	1.943168	-1.279417	-1.459792
O	-0.417598	2.001776	-1.575625
O	2.512797	1.305058	0.232861
N	0.703013	-0.667154	0.388062
N	-0.100092	0.251830	-0.221822
C	0.902187	-0.682015	1.822156
C	-1.505860	0.026431	-0.089122
C	1.916563	-1.815222	1.922831
C	-2.101575	-1.036853	-0.772605
C	-2.235845	0.861191	0.763462
C	1.724863	-1.278222	-0.276098
C	0.358543	1.342412	-0.912135
C	-3.460882	-1.260955	-0.575827
C	-3.593727	0.603333	0.928290
C	-1.324118	-1.927001	-1.692330
C	-1.614104	2.026801	1.472409
C	-4.202489	-0.449993	0.267440
C	1.824831	1.723411	-0.906830
C	3.909166	1.433505	0.109655
H	-0.019118	-0.915484	2.354454
H	1.294157	0.270736	2.180888
H	2.712058	-1.615775	2.636338
H	1.444329	-2.766873	2.168189
H	-3.942945	-2.078346	-1.098043
H	-4.176660	1.236503	1.585962
H	-0.729976	-2.657318	-1.139866
H	-1.999608	-2.487440	-2.337378
H	-0.642198	-1.368414	-2.331471
H	-0.608534	1.820303	1.838363
H	-1.543562	2.895300	0.814753
H	-2.218261	2.321240	2.329671
H	-5.258988	-0.638415	0.408521
H	1.851987	2.815628	-1.009772
H	2.263504	1.314775	-1.828147
H	4.214021	2.473931	-0.049895
H	4.304774	0.830304	-0.714859
H	4.355522	1.083267	1.039236

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.332287
O1	C9	1.435701
O2	C12	1.203657
O3	C13	1.215473
O4	C20	1.407666
O4	C19	1.395425
N5	C7	1.447935
N5	C12	1.363338
N5	N6	1.364356
N6	C8	1.429894
N6	C13	1.369762
C7	H21	1.089336
C7	C9	1.524222
C7	H22	1.090900
C8	C11	1.398786
C8	C10	1.397354
C9	H23	1.087053
C9	H24	1.090342
C10	C14	1.391639
C10	C16	1.497564
C11	C15	1.391942
C11	C17	1.499271
C13	C19	1.514988
C14	H25	1.083154
C14	C18	1.385186
C15	H26	1.083166
C15	C18	1.384489
C16	H27	1.091597
C16	H28	1.089250
C16	H29	1.088823
C17	H30	1.089832
C17	H32	1.089311
C17	H31	1.091686
C18	H33	1.082403
C19	H34	1.097393
C19	H35	1.099201
C20	H37	1.095527
C20	H36	1.095846
C20	H38	1.089046

Solvation input


CPCM Dielectric	-0.03367944Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-954.82730780	Eh
Nuclear Repulsion	1725.75651003	Eh
Electronic Energy	-2680.58381783	Eh
One Electron Energy	-4730.54298115	Eh
Two Electron Energy	2049.95916332	Eh
Potential Energy	-1905.62970078	Eh
Kinetic Energy	950.80239297	Eh
Virial Ratio	2.00423318
Dispersion correction	-0.022127720	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	1.24315	-0.87847	0.36468
y	2.78262	-3.07808	-0.29546
z	6.45845	-3.46352	2.99492
μ [Debye]			7.70540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-954.8273078	Eh
Final Single Point Energy	-954.84943552
CPCM Dielectric	-0.03367944	Eh
Nuclear Repulsion	1725.75651003	Eh
Dispersion correction	-0.022127720	Eh

Report data

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