Etoxazole_CONF1_water

Title:	Etoxazole_CONF1_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343064
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_CONF1_water
F	2.576370	2.325643	-0.383944
F	4.653920	-1.820632	0.282098
O	1.965972	-1.390615	0.720236
O	-2.111721	-2.370441	-0.690665
N	1.407497	-0.238601	-1.124530
C	-4.743964	1.689140	0.319653
C	-3.412904	1.014438	0.003204
C	0.265000	-1.104876	-0.864942
C	-0.996815	-0.331899	-0.576894
C	-5.338353	1.073622	1.592550
C	-5.712771	1.472270	-0.849014
C	-4.591403	3.192429	0.543724
C	-3.390129	-0.369209	-0.202674
C	-2.207189	-1.035502	-0.483259
C	-2.212575	1.705688	-0.085392
C	0.717744	-1.982408	0.323957
C	-1.026015	1.034999	-0.373552
C	2.251447	-0.459878	-0.204903
C	3.544002	0.217010	-0.040637
C	-3.238342	-3.214259	-0.475364
C	3.666746	1.599782	-0.131651
C	4.713026	-0.488509	0.230097
C	-3.529855	-3.446439	0.991131
C	4.865535	2.257013	0.051041
C	5.932544	0.124501	0.420239
C	5.996802	1.506502	0.331550
H	0.101313	-1.726808	-1.747079
H	-5.523113	0.003365	1.487812
H	-6.293115	1.547244	1.831429
H	-4.674903	1.214641	2.447990
H	-6.671557	1.952184	-0.640706
H	-5.909805	0.414575	-1.029823
H	-5.320351	1.901396	-1.772909
H	-5.565068	3.628776	0.772849
H	-4.205896	3.704503	-0.339680
H	-3.928611	3.418391	1.380930
H	-4.318470	-0.920958	-0.136973
H	-2.174301	2.774849	0.069439
H	0.041348	-1.958432	1.177106
H	0.897631	-3.019049	0.039185
H	-0.105328	1.600424	-0.432612
H	-4.116369	-2.827827	-1.000027
H	-2.973244	-4.156106	-0.954733
H	-2.662738	-3.865973	1.501948
H	-4.348134	-4.161454	1.082672
H	-3.828919	-2.537052	1.512695
H	4.909804	3.335147	-0.018996
H	6.812632	-0.468921	0.627012
H	6.944064	2.005869	0.480187

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	1.333959
F2	C22	1.334447
O3	C16	1.437125
O3	C18	1.343000
O4	C14	1.354324
O4	C20	1.423959
N5	C8	1.457092
N5	C18	1.267647
C6	C10	1.533763
C6	C12	1.527534
C6	C11	1.533428
C6	C7	1.525478
C7	C13	1.399065
C7	C15	1.387972
C8	H27	1.091677
C8	C9	1.507529
C8	C16	1.545484
C9	C14	1.403150
C9	C17	1.382248
C10	H30	1.091710
C10	H29	1.092223
C10	H28	1.091126
C11	H33	1.091661
C11	H31	1.092236
C11	H32	1.090978
C12	H36	1.091451
C12	H34	1.091293
C12	H35	1.091439
C13	C14	1.386370
C13	H37	1.081924
C15	C17	1.393120
C15	H38	1.080992
C16	H39	1.089013
C16	H40	1.089990
C17	H41	1.082062
C18	C19	1.468284
C19	C21	1.391189
C19	C22	1.392003
C20	H43	1.089563
C20	H42	1.093404
C20	C23	1.513108
C21	C24	1.379284
C22	C25	1.378100
C23	H46	1.090162
C23	H44	1.090337
C23	H45	1.090508
C24	H47	1.081313
C24	C26	1.386260
C25	C26	1.386334
C25	H48	1.081416
C26	H49	1.081095

Solvation input


CPCM Dielectric	-0.02852525Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1219.08927542	Eh
Nuclear Repulsion	2331.19053975	Eh
Electronic Energy	-3550.27981517	Eh
One Electron Energy	-6298.02956477	Eh
Two Electron Energy	2747.74974959	Eh
Potential Energy	-2432.99996658	Eh
Kinetic Energy	1213.91069116	Eh
Virial Ratio	2.00426603
Dispersion correction	-0.023778040	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.33234	55.90106	-0.43128
y	1.13905	-1.65445	-0.51540
z	6.28699	-5.42214	0.86485
μ [Debye]			2.78394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08927542	Eh
Final Single Point Energy	-1219.11305346
CPCM Dielectric	-0.02852525	Eh
Nuclear Repulsion	2331.19053975	Eh
Dispersion correction	-0.023778040	Eh

Report data

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