Etoxazole_CONF8_octanol

Title:	Etoxazole_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343066
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23F2NO2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Etoxazole_CONF8_octanol
F	3.749277	2.099014	-0.686568
F	2.753533	-2.245871	0.754466
O	1.850482	-1.208460	-1.630396
O	-0.580360	-1.187549	0.202761
N	1.190252	0.848023	-1.024055
C	-5.118104	0.733162	0.512313
C	-3.760559	0.639462	-0.178590
C	0.174257	0.397136	-1.976419
C	-1.200268	0.430149	-1.361073
C	-4.918352	1.242371	1.945390
C	-5.773247	-0.652989	0.550893
C	-6.067067	1.689756	-0.208140
C	-2.790773	-0.222298	0.342608
C	-1.533193	-0.338738	-0.234970
C	-3.433499	1.383860	-1.304412
C	0.688024	-0.982912	-2.441471
C	-2.170144	1.273859	-1.874284
C	2.021250	-0.094646	-0.903790
C	3.193737	-0.077246	-0.017320
C	-0.667349	-1.774034	1.495283
C	4.018688	1.039507	0.075796
C	3.532306	-1.161703	0.785355
C	-0.388220	-0.782868	2.603777
C	5.117478	1.088839	0.909016
C	4.619127	-1.157450	1.633769
C	5.410278	-0.020382	1.687078
H	0.161969	1.089634	-2.821360
H	-4.459623	2.233107	1.953605
H	-4.282718	0.577976	2.533292
H	-5.878203	1.317824	2.461552
H	-5.176984	-1.378057	1.106774
H	-5.924009	-1.049496	-0.455197
H	-6.751064	-0.597822	1.034616
H	-5.683763	2.711559	-0.234783
H	-7.025382	1.719259	0.313563
H	-6.266714	1.377749	-1.235100
H	-3.033614	-0.810585	1.217844
H	-4.144329	2.065451	-1.749874
H	-0.015477	-1.802082	-2.298519
H	0.997842	-0.970239	-3.487410
H	-1.930095	1.876775	-2.742873
H	-1.631560	-2.270357	1.638603
H	0.088285	-2.558527	1.494786
H	-0.385998	-1.303353	3.562505
H	-1.138614	0.006669	2.660028
H	0.589130	-0.315895	2.475086
H	5.732816	1.977699	0.943811
H	4.836640	-2.024351	2.243037
H	6.266207	0.002675	2.347684

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C21	1.332793
F2	C22	1.335238
O3	C16	1.435278
O3	C18	1.340783
O4	C20	1.422021
O4	C14	1.349066
N5	C18	1.262397
N5	C8	1.463743
C6	C10	1.533918
C6	C12	1.527958
C6	C11	1.533661
C6	C7	1.526124
C7	C13	1.398128
C7	C15	1.388730
C8	H27	1.092534
C8	C16	1.544268
C8	C9	1.506340
C9	C14	1.403615
C9	C17	1.384157
C10	H30	1.092442
C10	H28	1.091814
C10	H29	1.091366
C11	H33	1.092317
C11	H32	1.091863
C11	H31	1.090989
C12	H34	1.091656
C12	H35	1.091518
C12	H36	1.091721
C13	C14	1.388763
C13	H37	1.082170
C15	C17	1.390295
C15	H38	1.080871
C16	H40	1.090934
C16	H39	1.089215
C17	H41	1.084241
C18	C19	1.469986
C19	C21	1.391529
C19	C22	1.391030
C20	H43	1.089226
C20	C23	1.512971
C20	H42	1.093883
C21	C24	1.379865
C22	C25	1.378769
C23	H46	1.090797
C23	H44	1.090903
C23	H45	1.090699
C24	C26	1.386176
C24	H47	1.081630
C25	H48	1.081682
C25	C26	1.386249
C26	H49	1.081456

Solvation input


CPCM Dielectric	-0.02655066Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1219.09793569	Eh
Nuclear Repulsion	2402.59799687	Eh
Electronic Energy	-3621.69593256	Eh
One Electron Energy	-6441.18443737	Eh
Two Electron Energy	2819.48850482	Eh
Potential Energy	-2433.01818417	Eh
Kinetic Energy	1213.92024848	Eh
Virial Ratio	2.00426526
Dispersion correction	-0.025396506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.62523	48.66536	0.04012
y	1.61710	-2.36717	-0.75007
z	11.97816	-11.04035	0.93780
μ [Debye]			3.05406

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09793569	Eh
Final Single Point Energy	-1219.1233322
CPCM Dielectric	-0.02655066	Eh
Nuclear Repulsion	2402.59799687	Eh
Dispersion correction	-0.025396506	Eh

Report data

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