Etoxazole_CONF2_octanol

Title:	Etoxazole_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343084
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_CONF2_octanol
F	4.712414	-1.593228	0.860291
F	2.554824	2.153939	-0.935760
O	2.034642	-1.064261	1.239746
O	-2.062866	-2.428138	0.349425
N	1.400254	-0.497112	-0.832867
C	-4.753032	1.710354	0.024741
C	-3.418217	0.978614	-0.078480
C	0.280724	-1.262097	-0.303091
C	-0.991018	-0.455069	-0.244161
C	-5.749382	1.097996	-0.967265
C	-4.618356	3.199406	-0.289943
C	-5.302338	1.568886	1.450065
C	-3.376677	-0.398135	0.168849
C	-2.187167	-1.106791	0.090259
C	-2.230662	1.617703	-0.405802
C	0.771252	-1.731171	1.088380
C	-1.037868	0.904286	-0.486080
C	2.276101	-0.446391	0.075778
C	3.568815	0.243853	-0.032196
C	-3.214979	-3.243941	0.521048
C	4.759096	-0.353131	0.370583
C	3.669661	1.527146	-0.559006
C	-3.923453	-3.543831	-0.782115
C	5.984500	0.269036	0.260406
C	4.872598	2.190331	-0.685713
C	6.029576	1.548303	-0.272007
H	0.118255	-2.125159	-0.953985
H	-6.712027	1.610589	-0.906225
H	-5.932536	0.040762	-0.769017
H	-5.391611	1.185895	-1.995103
H	-3.943895	3.708568	0.401210
H	-5.593039	3.683499	-0.205095
H	-4.256865	3.376110	-1.304822
H	-4.615398	1.995857	2.183653
H	-5.474930	0.527084	1.724957
H	-6.256048	2.092737	1.545643
H	-4.293791	-0.910701	0.428227
H	-2.207718	2.679339	-0.607417
H	0.124870	-1.430956	1.912407
H	0.936915	-2.807875	1.138529
H	-0.127621	1.428783	-0.745133
H	-2.836029	-4.167813	0.958294
H	-3.897591	-2.804897	1.254642
H	-4.339712	-2.652657	-1.252450
H	-4.748897	-4.231415	-0.592706
H	-3.249174	-4.021725	-1.493911
H	6.883686	-0.240751	0.579251
H	4.901045	3.190360	-1.096811
H	6.981620	2.052372	-0.367389

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	1.334104
F2	C22	1.333295
O3	C16	1.436605
O3	C18	1.339734
O4	C14	1.352248
O4	C20	1.422095
N5	C8	1.455751
N5	C18	1.263058
C6	C10	1.533549
C6	C12	1.534047
C6	C11	1.527887
C6	C7	1.525722
C7	C13	1.399405
C7	C15	1.387754
C8	H27	1.093131
C8	C9	1.507347
C8	C16	1.548173
C9	C14	1.402623
C9	C17	1.381509
C10	H28	1.092320
C10	H30	1.091869
C10	H29	1.091142
C11	H32	1.091582
C11	H33	1.091732
C11	H31	1.091712
C12	H36	1.092299
C12	H34	1.091944
C12	H35	1.091194
C13	H37	1.082173
C13	C14	1.386832
C15	H38	1.080854
C15	C17	1.392180
C16	H40	1.090528
C16	H39	1.089477
C17	H41	1.082014
C18	C19	1.469423
C19	C21	1.391183
C19	C22	1.390877
C20	H43	1.094020
C20	H42	1.090104
C20	C23	1.513309
C21	C24	1.378712
C22	C25	1.379466
C23	H46	1.090728
C23	H44	1.090265
C23	H45	1.090874
C24	C26	1.386369
C24	H47	1.081703
C25	H48	1.081605
C25	C26	1.386344
C26	H49	1.081467

Solvation input


CPCM Dielectric	-0.02407217Eh
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	-1219.09911668	Eh
Nuclear Repulsion	2326.16121136	Eh
Electronic Energy	-3545.26032804	Eh
One Electron Energy	-6287.88424790	Eh
Two Electron Energy	2742.62391986	Eh
Potential Energy	-2433.02691267	Eh
Kinetic Energy	1213.92779599	Eh
Virial Ratio	2.00425999
Dispersion correction	-0.023520504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.30468	56.88585	-0.41883
y	1.36820	-1.69998	-0.33179
z	-0.03574	0.60476	0.56902
μ [Debye]			1.98404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09911668	Eh
Final Single Point Energy	-1219.12263718
CPCM Dielectric	-0.02407217	Eh
Nuclear Repulsion	2326.16121136	Eh
Dispersion correction	-0.023520504	Eh

Report data

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