Etoxazole_CONF11_water

Title:	Etoxazole_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343062
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_CONF11_water
F	3.766485	2.097524	-0.602706
F	2.682869	-2.270142	0.701982
O	1.834137	-1.147380	-1.666836
O	-0.593048	-1.261460	0.111241
N	1.169086	0.891713	-0.993049
C	-5.136045	0.710620	0.526565
C	-3.760355	0.602593	-0.124108
C	0.158037	0.467193	-1.966392
C	-1.213735	0.454671	-1.346162
C	-5.366463	2.153720	0.991286
C	-5.283322	-0.208527	1.737910
C	-6.208440	0.332089	-0.501858
C	-2.793534	-0.288818	0.333551
C	-1.539916	-0.374819	-0.269298
C	-3.441565	1.408216	-1.216792
C	0.691756	-0.877322	-2.496677
C	-2.190056	1.330135	-1.804949
C	2.000839	-0.060086	-0.897216
C	3.162156	-0.083797	0.003085
C	-0.621267	-1.833356	1.416014
C	4.004604	1.015389	0.138928
C	3.472914	-1.196302	0.779193
C	-0.265030	-0.831604	2.491098
C	5.089924	1.025014	0.990726
C	4.542511	-1.231083	1.647726
C	5.350307	-0.108366	1.745595
H	0.131644	1.194759	-2.779348
H	-5.337908	2.863127	0.163352
H	-4.614266	2.460725	1.720229
H	-6.345639	2.245381	1.466033
H	-4.554515	0.019052	2.518208
H	-5.177847	-1.262296	1.473223
H	-6.275580	-0.083090	2.174169
H	-6.073985	-0.691346	-0.856796
H	-6.192629	0.991911	-1.370571
H	-7.202910	0.401137	-0.055643
H	-3.019209	-0.931456	1.172075
H	-4.163683	2.111542	-1.611808
H	-0.009627	-1.706975	-2.425156
H	1.032949	-0.797981	-3.529344
H	-1.955600	1.979057	-2.641076
H	-1.585175	-2.307054	1.617793
H	0.117057	-2.632300	1.384106
H	0.714848	-0.388612	2.306831
H	-0.229343	-1.336147	3.457035
H	-0.996333	-0.026050	2.568110
H	5.720608	1.901168	1.058308
H	4.735463	-2.117257	2.237049
H	6.193958	-0.117175	2.421598

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	1.333318
F2	C22	1.335389
O3	C16	1.437568
O3	C18	1.342502
O4	C20	1.424884
O4	C14	1.351851
N5	C18	1.267643
N5	C8	1.466231
C6	C7	1.525637
C6	C10	1.533491
C6	C12	1.533288
C6	C11	1.527704
C7	C15	1.394494
C7	C13	1.392411
C8	H27	1.091305
C8	C16	1.540707
C8	C9	1.505523
C9	C17	1.389290
C9	C14	1.397885
C10	H28	1.090664
C10	H30	1.092049
C10	H29	1.091517
C11	H32	1.091610
C11	H31	1.091704
C11	H33	1.091161
C12	H36	1.092175
C12	H34	1.091549
C12	H35	1.090998
C13	H37	1.080294
C13	C14	1.393693
C15	C17	1.385027
C15	H38	1.082663
C16	H40	1.090463
C16	H39	1.088750
C17	H41	1.084056
C18	C19	1.469613
C19	C21	1.391539
C19	C22	1.391611
C20	H43	1.088325
C20	C23	1.512024
C20	H42	1.092805
C21	C24	1.379700
C22	C25	1.378259
C23	H44	1.091035
C23	H45	1.090354
C23	H46	1.090712
C24	C26	1.386426
C24	H47	1.081654
C25	H48	1.081590
C25	C26	1.386581
C26	H49	1.081113

Solvation input


CPCM Dielectric	-0.03126349Eh
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	-1219.08834702	Eh
Nuclear Repulsion	2406.63892200	Eh
Electronic Energy	-3625.72726902	Eh
One Electron Energy	-6449.53487810	Eh
Two Electron Energy	2823.80760908	Eh
Potential Energy	-2433.00190167	Eh
Kinetic Energy	1213.91355465	Eh
Virial Ratio	2.00426290
Dispersion correction	-0.025698979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-48.30844	48.32882	0.02038
y	1.71573	-2.45481	-0.73908
z	11.47706	-10.52780	0.94926
μ [Debye]			3.05835

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.08834702	Eh
Final Single Point Energy	-1219.114046
CPCM Dielectric	-0.03126349	Eh
Nuclear Repulsion	2406.638922	Eh
Dispersion correction	-0.025698979	Eh

Report data

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