Etoxazole_CONF4_water

Title:	Etoxazole_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343047
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_CONF4_water
F	2.566696	2.286635	-0.550542
F	4.679148	-1.751592	0.552656
O	2.006345	-1.313115	0.957457
O	-2.091575	-2.465132	-0.300154
N	1.395570	-0.344825	-0.974697
C	-4.701116	1.709334	0.454480
C	-3.409792	0.946333	0.172568
C	0.271477	-1.198452	-0.612298
C	-0.992632	-0.417830	-0.358684
C	-4.549043	2.501508	1.758247
C	-5.909098	0.784790	0.595755
C	-4.975003	2.681638	-0.699154
C	-3.382666	-0.441852	0.051703
C	-2.193968	-1.117645	-0.208018
C	-2.209552	1.638168	0.025290
C	0.767955	-1.966614	0.633298
C	-1.025849	0.962537	-0.234774
C	2.261088	-0.469541	-0.056355
C	3.551092	0.229848	0.007914
C	-3.259367	-3.279951	-0.329742
C	3.665898	1.592811	-0.250388
C	4.730182	-0.436241	0.331804
C	-3.985468	-3.220937	-1.655985
C	4.867285	2.267346	-0.182594
C	5.953385	0.194803	0.404906
C	6.010104	1.555820	0.147642
H	0.093194	-1.895227	-1.433401
H	-4.354608	1.839577	2.604089
H	-5.465732	3.054575	1.973562
H	-3.734701	3.225354	1.706696
H	-5.797364	0.080554	1.422295
H	-6.098206	0.211307	-0.313670
H	-6.802510	1.378778	0.794814
H	-5.894830	3.240484	-0.513877
H	-5.095057	2.150469	-1.645257
H	-4.170146	3.407461	-0.823030
H	-4.299495	-1.001900	0.163724
H	-2.185079	2.717312	0.109793
H	0.105618	-1.895464	1.494588
H	0.973403	-3.017097	0.424910
H	-0.109207	1.527619	-0.341546
H	-2.893413	-4.290656	-0.151446
H	-3.925512	-3.032797	0.501330
H	-3.326022	-3.503904	-2.476755
H	-4.395640	-2.233978	-1.869568
H	-4.817226	-3.925878	-1.638913
H	4.905049	3.329679	-0.381019
H	6.842002	-0.369250	0.653177
H	6.959523	2.069694	0.203577

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	1.334065
F2	C22	1.334739
O3	C16	1.437272
O3	C18	1.343252
O4	C14	1.354509
O4	C20	1.424269
N5	C8	1.457257
N5	C18	1.268080
C6	C7	1.526159
C6	C10	1.533126
C6	C12	1.533382
C6	C11	1.527731
C7	C15	1.393163
C7	C13	1.393701
C8	H27	1.091554
C8	C9	1.507203
C8	C16	1.545339
C9	C14	1.398445
C9	C17	1.386315
C10	H30	1.090763
C10	H28	1.091516
C10	H29	1.092045
C11	H31	1.091605
C11	H32	1.091649
C11	H33	1.091160
C12	H36	1.090852
C12	H34	1.092116
C12	H35	1.091634
C13	C14	1.391817
C13	H37	1.080175
C15	H38	1.082724
C15	C17	1.387539
C16	H40	1.090481
C16	H39	1.088840
C17	H41	1.082105
C18	C19	1.468804
C19	C21	1.391966
C19	C22	1.392420
C20	H42	1.089604
C20	C23	1.513151
C20	H43	1.093396
C21	C24	1.379465
C22	C25	1.378327
C23	H44	1.090231
C23	H45	1.089930
C23	H46	1.090438
C24	C26	1.386131
C24	H47	1.081365
C25	C26	1.386279
C25	H48	1.081404
C26	H49	1.081014

Solvation input


CPCM Dielectric	-0.02817835Eh
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	-1219.08889262	Eh
Nuclear Repulsion	2325.96951362	Eh
Electronic Energy	-3545.05840624	Eh
One Electron Energy	-6287.69086972	Eh
Two Electron Energy	2742.63246348	Eh
Potential Energy	-2432.99590662	Eh
Kinetic Energy	1213.90701399	Eh
Virial Ratio	2.00426876
Dispersion correction	-0.023463971	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.86723	56.43310	-0.43414
y	2.20166	-2.57850	-0.37684
z	0.58518	-0.01903	0.56615
μ [Debye]			2.05085

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08889262	Eh
Final Single Point Energy	-1219.11235659
CPCM Dielectric	-0.02817835	Eh
Nuclear Repulsion	2325.96951362	Eh
Dispersion correction	-0.023463971	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License