isoxaben_CONF272_octanol

Title:	isoxaben_CONF272_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/371490
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
isoxaben_CONF272_octanol
O	1.675511	-1.259775	-0.793378
O	-1.255445	1.310344	0.485410
O	-2.184474	-2.051043	1.382118
O	-3.379770	1.341997	-1.547817
N	2.980960	-0.844740	-0.667399
N	-0.469658	-0.579166	-0.474790
C	4.182561	1.183875	0.020181
C	4.053830	1.900633	1.379506
C	5.444010	0.306421	-0.042858
C	2.933758	0.369024	-0.202106
C	4.241689	2.209390	-1.121025
C	5.248349	2.754855	1.778219
C	5.635261	-0.677332	1.103040
C	1.590851	0.797732	-0.007910
C	0.864725	-0.280052	-0.399510
C	-1.467162	0.212761	0.014949
C	-2.833427	-0.377827	-0.089226
C	-3.172399	-1.518012	0.645704
C	-3.799537	0.263963	-0.870803
C	-4.470760	-2.019973	0.597345
C	-5.096335	-0.240821	-0.928277
C	-5.407892	-1.370990	-0.189566
C	-2.449952	-3.214765	2.144103
C	-4.288059	2.006802	-2.406108
H	3.165646	2.537919	1.357938
H	3.867659	1.158898	2.161284
H	5.448125	-0.236245	-0.991546
H	3.374081	2.871970	-1.115482
H	4.274978	1.711418	-2.091882
H	5.135078	2.830483	-1.043731
H	6.163704	2.171387	1.884023
H	5.444101	3.552719	1.060869
H	5.059478	3.231143	2.741457
H	4.791603	-1.358890	1.209743
H	6.523966	-1.286788	0.930513
H	5.777474	-0.173075	2.060071
H	-0.716687	-1.478011	-0.869758
H	-4.761495	-2.895600	1.160051
H	-5.860173	0.228081	-1.532063
H	-6.417408	-1.759442	-0.228667
H	-3.216417	-3.039362	2.902865
H	-1.518240	-3.471325	2.643081
H	-2.752660	-4.054361	1.513714
H	-4.652151	1.351543	-3.201406
H	-5.140533	2.416986	-1.859473
H	-3.735626	2.828456	-2.856241
H	1.245280	1.748872	0.351130
H	6.310593	0.971792	-0.085069

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	N5	1.375617
O1	C15	1.331301
O2	C16	1.212784
O3	C23	1.416103
O3	C18	1.342544
O4	C24	1.415492
O4	C19	1.340414
N5	C10	1.300749
N6	H37	1.012396
N6	C16	1.364554
N6	C15	1.369567
C7	C11	1.535424
C7	C8	1.542102
C7	C9	1.537905
C7	C10	1.507615
C8	H26	1.093621
C8	H25	1.093375
C8	C12	1.521691
C9	C13	1.522310
C9	H48	1.093374
C9	H27	1.092937
C10	C14	1.422990
C11	H30	1.090814
C11	H29	1.091626
C11	H28	1.091690
C12	H32	1.090641
C12	H33	1.091032
C12	H31	1.090644
C13	H36	1.091058
C13	H35	1.091329
C13	H34	1.089801
C14	H47	1.073777
C14	C15	1.357287
C16	C17	1.492088
C17	C19	1.398616
C17	C18	1.398230
C18	C20	1.392855
C19	C21	1.392765
C20	H38	1.080688
C20	C22	1.385144
C21	H39	1.080683
C21	C22	1.385656
C22	H40	1.082380
C23	H42	1.087607
C23	H41	1.092682
C23	H43	1.092677
C24	H46	1.087620
C24	H45	1.092599
C24	H44	1.092898

Solvation input


CPCM Dielectric	-0.03446168Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-1110.85278874	Eh
Nuclear Repulsion	2081.04101724	Eh
Electronic Energy	-3191.89380598	Eh
One Electron Energy	-5647.65982298	Eh
Two Electron Energy	2455.76601700	Eh
Potential Energy	-2216.86525573	Eh
Kinetic Energy	1106.01246699	Eh
Virial Ratio	2.00437637
Dispersion correction	-0.021859719	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.33902	-28.46231	-2.12330
y	8.74556	-9.60634	-0.86078
z	5.73150	-6.02682	-0.29531
μ [Debye]			5.87179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1110.85278874	Eh
Final Single Point Energy	-1110.87464846
CPCM Dielectric	-0.03446168	Eh
Nuclear Repulsion	2081.04101724	Eh
Dispersion correction	-0.021859719	Eh

Report data

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