Etoxazole_CONF19_water

Title:	Etoxazole_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343058
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_CONF19_water
F	3.592685	2.127432	-0.747926
F	3.147621	-2.330056	0.680162
O	1.805383	-1.408656	-1.429013
O	-0.634226	-0.870272	0.620594
N	1.191354	0.716478	-1.040929
C	-5.230310	0.987981	0.346814
C	-3.832912	0.744353	-0.214489
C	0.126774	0.164711	-1.880259
C	-1.241853	0.344693	-1.281511
C	-5.427042	0.357681	1.724417
C	-6.271949	0.392976	-0.608076
C	-5.461141	2.498645	0.473044
C	-2.868020	0.026539	0.488993
C	-1.590074	-0.175153	-0.029413
C	-3.486465	1.252635	-1.464326
C	0.554640	-1.296679	-2.124941
C	-2.213483	1.053352	-1.974972
C	2.035054	-0.212763	-0.859281
C	3.266792	-0.099227	-0.065903
C	-0.891209	-1.355297	1.933486
C	3.990637	1.092662	-0.009010
C	3.776629	-1.153049	0.693155
C	0.364644	-2.016578	2.440046
C	5.122278	1.250611	0.762780
C	4.901293	-1.037000	1.483227
C	5.569111	0.176457	1.515967
H	0.128046	0.708477	-2.827671
H	-6.437611	0.565079	2.079724
H	-4.734337	0.760696	2.465540
H	-5.306558	-0.726981	1.703652
H	-6.135260	-0.684055	-0.722263
H	-6.224225	0.842764	-1.600656
H	-7.279192	0.560610	-0.220674
H	-4.728266	2.956645	1.140109
H	-6.453775	2.697749	0.882582
H	-5.396942	3.004579	-0.491131
H	-3.114755	-0.381045	1.458001
H	-4.203380	1.815280	-2.048644
H	-0.139689	-2.039260	-1.732171
H	0.725146	-1.506618	-3.180551
H	-1.962922	1.465069	-2.945925
H	-1.177211	-0.527778	2.590292
H	-1.720754	-2.069226	1.918126
H	0.184268	-2.399245	3.444617
H	1.192417	-1.309436	2.497659
H	0.657259	-2.857587	1.812419
H	5.644360	2.197963	0.767772
H	5.242917	-1.884213	2.062469
H	6.451182	0.285374	2.131362

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	1.332333
F2	C22	1.334603
O3	C16	1.435692
O3	C18	1.344434
O4	C20	1.423016
O4	C14	1.348831
N5	C18	1.268193
N5	C8	1.463643
C6	C7	1.525496
C6	C12	1.533402
C6	C11	1.533251
C6	C10	1.527669
C7	C15	1.393007
C7	C13	1.393255
C8	H27	1.092370
C8	C16	1.542271
C8	C9	1.504670
C9	C14	1.399731
C9	C17	1.388218
C10	H30	1.091531
C10	H28	1.091103
C10	H29	1.091570
C11	H33	1.092117
C11	H31	1.091659
C11	H32	1.090780
C12	H36	1.090745
C12	H35	1.092102
C12	H34	1.091717
C13	H37	1.079805
C13	C14	1.393761
C15	C17	1.385986
C15	H38	1.082573
C16	H40	1.089706
C16	H39	1.089857
C17	H41	1.083993
C18	C19	1.469530
C19	C21	1.395632
C19	C22	1.395222
C20	C23	1.507004
C20	H42	1.094522
C20	H43	1.094566
C21	C24	1.378847
C22	C25	1.379330
C23	H46	1.089420
C23	H44	1.090015
C23	H45	1.090219
C24	C26	1.385914
C24	H47	1.081698
C25	H48	1.081665
C25	C26	1.385471
C26	H49	1.081029

Solvation input


CPCM Dielectric	-0.03186242Eh
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	-1219.08971275	Eh
Nuclear Repulsion	2380.38064442	Eh
Electronic Energy	-3599.47035717	Eh
One Electron Energy	-6397.05898482	Eh
Two Electron Energy	2797.58862765	Eh
Potential Energy	-2432.99609257	Eh
Kinetic Energy	1213.90637982	Eh
Virial Ratio	2.00426996
Dispersion correction	-0.024597146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.93165	48.84760	-0.08405
y	1.14492	-1.86704	-0.72212
z	10.61059	-9.63704	0.97355
μ [Debye]			3.08838

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08971275	Eh
Final Single Point Energy	-1219.1143099
CPCM Dielectric	-0.03186242	Eh
Nuclear Repulsion	2380.38064442	Eh
Dispersion correction	-0.024597146	Eh

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