Etoxazole_CONF26_octanol

Title:	Etoxazole_CONF26_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343078
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_CONF26_octanol
F	3.351763	0.714904	2.352186
F	3.921800	-0.266124	-2.192472
O	1.981517	-1.308462	1.042580
O	-2.150192	-2.335179	-0.058078
N	1.371213	-0.264495	-0.843583
C	-4.799436	1.874860	-0.137808
C	-3.495932	1.087291	-0.235995
C	0.231736	-1.106986	-0.509290
C	-1.050267	-0.319375	-0.416211
C	-4.688555	2.889739	1.006360
C	-6.007468	0.980702	0.135980
C	-5.041484	2.619258	-1.456170
C	-3.455107	-0.299498	-0.097862
C	-2.252537	-0.995023	-0.187921
C	-2.295870	1.754816	-0.464408
C	0.644136	-1.788475	0.818879
C	-1.098850	1.058686	-0.552029
C	2.246696	-0.452571	0.046621
C	3.570740	0.184921	0.080797
C	-3.315100	-3.104722	0.206174
C	4.093950	0.741987	1.243442
C	4.367553	0.269227	-1.056830
C	-2.903492	-4.550047	0.329408
C	5.331077	1.348869	1.292370
C	5.613114	0.862114	-1.053640
C	6.087345	1.401686	0.131608
H	0.123575	-1.859267	-1.297527
H	-5.611503	3.467363	1.095864
H	-3.874793	3.599431	0.850928
H	-4.516268	2.391909	1.962873
H	-5.912814	0.434952	1.076918
H	-6.175189	0.253225	-0.660828
H	-6.908578	1.592343	0.208339
H	-5.136210	1.924267	-2.293082
H	-4.233329	3.313209	-1.692041
H	-5.964608	3.200990	-1.401871
H	-4.371521	-0.842824	0.079797
H	-2.278630	2.831551	-0.577690
H	0.026008	-1.497273	1.669166
H	0.674175	-2.875288	0.754680
H	-0.181712	1.604323	-0.731401
H	-3.791223	-2.763980	1.131553
H	-4.041155	-2.983524	-0.604820
H	-2.195996	-4.698550	1.146015
H	-2.453328	-4.919759	-0.592515
H	-3.783977	-5.158447	0.537071
H	5.690999	1.776104	2.218498
H	6.199513	0.896456	-1.961720
H	7.060421	1.873011	0.150609

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	1.334499
F2	C22	1.332283
O3	C18	1.339703
O3	C16	1.438417
O4	C14	1.350315
O4	C20	1.420928
N5	C18	1.262658
N5	C8	1.456005
C6	C10	1.533426
C6	C12	1.533230
C6	C11	1.527684
C6	C7	1.526115
C7	C13	1.394249
C7	C15	1.392089
C8	H27	1.094963
C8	C9	1.507490
C8	C16	1.548720
C9	C14	1.397880
C9	C17	1.385590
C10	H29	1.090885
C10	H30	1.091987
C10	H28	1.092471
C11	H33	1.091485
C11	H31	1.091864
C11	H32	1.091905
C12	H35	1.091017
C12	H36	1.092483
C12	H34	1.091974
C13	C14	1.392135
C13	H37	1.080084
C15	H38	1.082815
C15	C17	1.387491
C16	H40	1.089122
C16	H39	1.090811
C17	H41	1.082144
C18	C19	1.469917
C19	C22	1.391479
C19	C21	1.391336
C20	C23	1.507837
C20	H42	1.095045
C20	H43	1.095242
C21	C24	1.378834
C22	C25	1.379474
C23	H46	1.090196
C23	H45	1.090540
C23	H44	1.090619
C24	C26	1.386398
C24	H47	1.081567
C25	C26	1.385946
C25	H48	1.081505
C26	H49	1.081381

Solvation input


CPCM Dielectric	-0.02396488Eh
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	-1219.10118864	Eh
Nuclear Repulsion	2308.54752260	Eh
Electronic Energy	-3527.64871124	Eh
One Electron Energy	-6252.63555525	Eh
Two Electron Energy	2724.98684401	Eh
Potential Energy	-2433.02624631	Eh
Kinetic Energy	1213.92505766	Eh
Virial Ratio	2.00426396
Dispersion correction	-0.022580630	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.41214	55.02969	-0.38245
y	0.90257	-1.31690	-0.41434
z	1.00109	-0.35243	0.64866
μ [Debye]			2.18462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.10118864	Eh
Final Single Point Energy	-1219.12376928
CPCM Dielectric	-0.02396488	Eh
Nuclear Repulsion	2308.5475226	Eh
Dispersion correction	-0.022580630	Eh

Report data

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