Etoxazole_CONF20_water

Title:	Etoxazole_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343056
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_CONF20_water
F	3.031597	-2.562435	-0.425859
F	3.731937	2.006533	0.429301
O	1.825724	-0.686020	-1.868496
O	-0.685771	-0.954316	0.252909
N	1.274624	1.028667	-0.526268
C	-5.251652	0.978497	0.528694
C	-3.815515	0.965560	0.014578
C	0.227665	0.997808	-1.547836
C	-1.164757	0.971470	-0.978693
C	-5.517146	2.299156	1.260850
C	-5.539013	-0.169979	1.494349
C	-6.210760	0.855290	-0.660884
C	-2.900370	-0.011839	0.400636
C	-1.594248	-0.017241	-0.085774
C	-3.385463	1.947728	-0.874664
C	0.590662	-0.216278	-2.427640
C	-2.084367	1.941746	-1.352382
C	2.077455	0.084962	-0.795417
C	3.284001	-0.255158	-0.029113
C	-1.015081	-1.931952	1.232904
C	3.717730	-1.569742	0.144582
C	4.058725	0.725004	0.591262
C	0.219800	-2.753254	1.504302
C	4.820502	-1.904690	0.902105
C	5.172591	0.435033	1.350762
C	5.544220	-0.890525	1.507613
H	0.307968	1.913951	-2.137772
H	-6.540875	2.322206	1.640420
H	-5.390775	3.163294	0.607370
H	-4.844595	2.421765	2.111768
H	-6.576023	-0.114593	1.829216
H	-4.908230	-0.129447	2.384323
H	-5.402008	-1.146794	1.026763
H	-7.246625	0.858203	-0.314813
H	-6.046052	-0.075702	-1.206667
H	-6.098536	1.679716	-1.366267
H	-3.211816	-0.785549	1.086732
H	-4.060852	2.727174	-1.203783
H	-0.143020	-1.021805	-2.397298
H	0.761378	0.058777	-3.467455
H	-1.769802	2.717241	-2.041312
H	-1.355307	-1.444138	2.151624
H	-1.829323	-2.569604	0.874120
H	0.565111	-3.266352	0.607506
H	-0.013878	-3.511711	2.251030
H	1.031239	-2.138858	1.895853
H	5.103215	-2.942455	1.014110
H	5.738723	1.235750	1.806546
H	6.411353	-1.135738	2.104759

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	1.334774
F2	C22	1.332418
O3	C16	1.434809
O3	C18	1.345095
O4	C20	1.422887
O4	C14	1.348387
N5	C18	1.267895
N5	C8	1.463105
C6	C7	1.525442
C6	C10	1.533193
C6	C12	1.533024
C6	C11	1.527764
C7	C15	1.392964
C7	C13	1.393499
C8	C16	1.542669
C8	H27	1.092607
C8	C9	1.504479
C9	C17	1.388078
C9	C14	1.399756
C10	H29	1.090752
C10	H28	1.092074
C10	H30	1.091522
C11	H33	1.091593
C11	H32	1.091597
C11	H31	1.091143
C12	H34	1.092149
C12	H35	1.091675
C12	H36	1.090797
C13	C14	1.393764
C13	H37	1.079978
C15	C17	1.386038
C15	H38	1.082592
C16	H40	1.089043
C16	H39	1.089993
C17	H41	1.083959
C18	C19	1.469237
C19	C22	1.394912
C19	C21	1.395142
C20	C23	1.507689
C20	H42	1.094423
C20	H43	1.094676
C21	C24	1.379180
C22	C25	1.378993
C23	H46	1.090517
C23	H45	1.089709
C23	H44	1.089382
C24	H47	1.081401
C24	C26	1.385257
C25	H48	1.081384
C25	C26	1.385574
C26	H49	1.081033

Solvation input


CPCM Dielectric	-0.03177113Eh
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	-1219.08954970	Eh
Nuclear Repulsion	2377.85472650	Eh
Electronic Energy	-3596.94427621	Eh
One Electron Energy	-6391.98813694	Eh
Two Electron Energy	2795.04386073	Eh
Potential Energy	-2433.00113671	Eh
Kinetic Energy	1213.91158700	Eh
Virial Ratio	2.00426552
Dispersion correction	-0.024549300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.68549	49.52992	-0.15557
y	-0.95671	-0.12771	-1.08442
z	8.52455	-8.01502	0.50953
μ [Debye]			3.07104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.0895497	Eh
Final Single Point Energy	-1219.114099
CPCM Dielectric	-0.03177113	Eh
Nuclear Repulsion	2377.8547265	Eh
Dispersion correction	-0.024549300	Eh

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