Etoxazole_CONF10_water

Title:	Etoxazole_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343063
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_CONF10_water
F	2.593121	-2.518198	0.485270
F	3.928780	1.884800	-0.394179
O	1.794329	-1.097100	-1.756556
O	-0.650444	-1.177288	0.065551
N	1.262180	0.895143	-0.862538
C	-5.121582	0.957259	0.492185
C	-3.721907	0.849703	-0.104225
C	0.229623	0.648280	-1.869484
C	-1.147967	0.677004	-1.263620
C	-5.335056	2.372524	1.042523
C	-5.355008	-0.036257	1.628998
C	-6.149932	0.679958	-0.611823
C	-2.808211	-0.114408	0.314036
C	-1.542962	-0.214678	-0.262055
C	-3.331253	1.724449	-1.117078
C	0.656708	-0.680543	-2.527073
C	-2.066826	1.633951	-1.674309
C	2.032244	-0.110999	-0.875038
C	3.189286	-0.299966	0.010048
C	-0.732053	-1.842159	1.321163
C	3.433892	-1.497223	0.675136
C	4.091651	0.731080	0.252238
C	-0.322803	-0.948612	2.470452
C	4.490364	-1.670682	1.544007
C	5.162775	0.604071	1.110996
C	5.351891	-0.606204	1.758940
H	0.267280	1.451108	-2.608041
H	-5.254651	3.133476	0.265286
H	-4.606013	2.609661	1.819462
H	-6.330384	2.460598	1.483036
H	-5.264880	-1.072805	1.299448
H	-6.365236	0.090289	2.020908
H	-4.662255	0.116606	2.458543
H	-6.019758	-0.319454	-1.030699
H	-6.071503	1.397742	-1.429433
H	-7.164539	0.744365	-0.213391
H	-3.089594	-0.806456	1.094389
H	-4.009130	2.487298	-1.478190
H	-0.100976	-1.461652	-2.500637
H	0.973967	-0.540003	-3.560133
H	-1.778405	2.333771	-2.450171
H	-1.727432	-2.263775	1.481794
H	-0.047878	-2.684526	1.234867
H	0.685363	-0.559086	2.324099
H	-0.328903	-1.523288	3.396764
H	-1.001354	-0.105417	2.601701
H	4.630926	-2.619020	2.044166
H	5.835970	1.436092	1.264767
H	6.183999	-0.722253	2.438962

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	1.336164
F2	C22	1.332461
O3	C16	1.435757
O3	C18	1.343902
O4	C20	1.423122
O4	C14	1.352972
N5	C18	1.267074
N5	C8	1.463235
C6	C7	1.525242
C6	C10	1.533433
C6	C12	1.534025
C6	C11	1.527713
C7	C15	1.394153
C7	C13	1.392585
C8	H27	1.091521
C8	C16	1.542918
C8	C9	1.505208
C9	C14	1.397945
C9	C17	1.388782
C10	H28	1.090693
C10	H30	1.092010
C10	H29	1.091500
C11	H31	1.091402
C11	H33	1.091521
C11	H32	1.090948
C12	H36	1.091936
C12	H34	1.091433
C12	H35	1.090803
C13	C14	1.393840
C13	H37	1.080304
C15	C17	1.384728
C15	H38	1.082524
C16	H39	1.088538
C16	H40	1.089779
C17	H41	1.083926
C18	C19	1.468956
C19	C22	1.391393
C19	C21	1.391258
C20	H43	1.088634
C20	C23	1.512209
C20	H42	1.092859
C21	C24	1.378825
C22	C25	1.378732
C23	H45	1.090112
C23	H44	1.090664
C23	H46	1.090246
C24	C26	1.386196
C24	H47	1.081324
C25	C26	1.385771
C25	H48	1.081247
C26	H49	1.080880

Solvation input


CPCM Dielectric	-0.03112885Eh
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	-1219.08833177	Eh
Nuclear Repulsion	2402.66035156	Eh
Electronic Energy	-3621.74868333	Eh
One Electron Energy	-6441.55396845	Eh
Two Electron Energy	2819.80528512	Eh
Potential Energy	-2433.01642708	Eh
Kinetic Energy	1213.92809531	Eh
Virial Ratio	2.00425086
Dispersion correction	-0.025555606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.80855	48.73503	-0.07353
y	3.80780	-4.60216	-0.79436
z	10.96854	-10.10119	0.86735
μ [Debye]			2.99534

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08833177	Eh
Final Single Point Energy	-1219.11388737
CPCM Dielectric	-0.03112885	Eh
Nuclear Repulsion	2402.66035156	Eh
Dispersion correction	-0.025555606	Eh

Report data

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