Etoxazole_CONF23_octanol

Title:	Etoxazole_CONF23_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343080
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_CONF23_octanol
F	3.381895	0.785123	2.272778
F	3.946597	-0.293862	-2.252793
O	2.033496	-1.284609	1.025969
O	-2.061421	-2.441214	-0.036966
N	1.403619	-0.317782	-0.894317
C	-4.810512	1.708512	-0.240251
C	-3.492279	0.944863	-0.324617
C	0.282127	-1.172561	-0.533202
C	-1.018527	-0.412193	-0.466244
C	-5.996338	0.800872	0.082806
C	-5.085108	2.398528	-1.581995
C	-4.703684	2.767840	0.863716
C	-3.418822	-0.432572	-0.124696
C	-2.202612	-1.105931	-0.198791
C	-2.310677	1.628798	-0.598715
C	0.708083	-1.801192	0.817141
C	-1.099540	0.956835	-0.666584
C	2.283117	-0.458146	0.000688
C	3.594633	0.206348	0.011684
C	-3.167967	-3.250405	0.341256
C	4.114871	0.800866	1.157347
C	4.384644	0.278626	-1.132117
C	-3.494941	-3.149208	1.816139
C	5.340536	1.432190	1.184246
C	5.618716	0.894918	-1.150458
C	6.089615	1.472056	0.018263
H	0.191490	-1.952037	-1.296909
H	-6.907893	1.397614	0.148838
H	-5.877259	0.288630	1.039695
H	-6.161394	0.044391	-0.687071
H	-5.177805	1.671469	-2.391313
H	-4.294032	3.098507	-1.854651
H	-6.018444	2.964282	-1.535497
H	-4.507575	2.308921	1.834951
H	-5.635902	3.331339	0.945377
H	-3.905415	3.485237	0.668619
H	-4.322023	-0.984611	0.089885
H	-2.319746	2.699342	-0.761070
H	0.082235	-1.498141	1.657471
H	0.763492	-2.888527	0.786899
H	-0.195483	1.511649	-0.880626
H	-4.042840	-3.028605	-0.277142
H	-2.862559	-4.268603	0.099082
H	-2.624785	-3.394374	2.426458
H	-4.283525	-3.862427	2.059851
H	-3.846892	-2.158282	2.104324
H	5.696438	1.886898	2.098902
H	6.198796	0.917619	-2.063225
H	7.053846	1.961647	0.020079

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	1.334799
F2	C22	1.332495
O3	C18	1.340355
O3	C16	1.437771
O4	C14	1.352443
O4	C20	1.422071
N5	C8	1.455608
N5	C18	1.262637
C6	C7	1.525784
C6	C12	1.533731
C6	C11	1.533559
C6	C10	1.527861
C7	C15	1.392509
C7	C13	1.393805
C8	H27	1.095010
C8	C9	1.508093
C8	C16	1.549207
C9	C14	1.398163
C9	C17	1.385979
C10	H30	1.091887
C10	H29	1.091883
C10	H28	1.091510
C11	H32	1.090923
C11	H33	1.092408
C11	H31	1.091881
C12	H36	1.090850
C12	H34	1.091954
C12	H35	1.092351
C13	H37	1.080076
C13	C14	1.392146
C15	C17	1.386720
C15	H38	1.082823
C16	H40	1.089166
C16	H39	1.090725
C17	H41	1.082105
C18	C19	1.470288
C19	C22	1.391985
C19	C21	1.391633
C20	C23	1.514078
C20	H42	1.094081
C20	H43	1.090252
C21	C24	1.378966
C22	C25	1.379524
C23	H46	1.090346
C23	H44	1.090764
C23	H45	1.090844
C24	C26	1.386443
C24	H47	1.081675
C25	C26	1.385909
C25	H48	1.081736
C26	H49	1.081408

Solvation input


CPCM Dielectric	-0.02415762Eh
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	-1219.09886198	Eh
Nuclear Repulsion	2318.09948971	Eh
Electronic Energy	-3537.19835169	Eh
One Electron Energy	-6271.74619535	Eh
Two Electron Energy	2734.54784366	Eh
Potential Energy	-2433.01134105	Eh
Kinetic Energy	1213.91247907	Eh
Virial Ratio	2.00427245
Dispersion correction	-0.023227919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-56.74058	56.34417	-0.39641
y	2.63714	-3.02049	-0.38336
z	4.00408	-3.24134	0.76274
μ [Debye]			2.39236

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09886198	Eh
Final Single Point Energy	-1219.1220899
CPCM Dielectric	-0.02415762	Eh
Nuclear Repulsion	2318.09948971	Eh
Dispersion correction	-0.023227919	Eh

Report data

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