Etoxazole_CONF40_octanol

Title:	Etoxazole_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343072
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_CONF40_octanol
F	3.869590	-0.247567	-2.292226
F	3.387908	0.651429	2.269282
O	2.117987	-1.512619	0.863640
O	-2.296757	-2.082941	-1.151706
N	1.317239	-0.225002	-0.789090
C	-4.707524	1.721469	0.872669
C	-3.406548	0.996687	0.540604
C	0.224555	-1.140774	-0.479187
C	-1.041550	-0.398220	-0.135768
C	-4.466571	2.998173	1.677513
C	-5.612185	0.800129	1.699327
C	-5.421827	2.100309	-0.430779
C	-3.456370	-0.209362	-0.164997
C	-2.299010	-0.905400	-0.492631
C	-2.158738	1.484670	0.906513
C	0.773552	-1.993620	0.691177
C	-1.001786	0.793154	0.566633
C	2.272218	-0.513306	-0.017103
C	3.576148	0.166514	-0.009192
C	-3.504370	-2.590534	-1.699487
C	4.330035	0.300850	-1.168169
C	4.102496	0.733129	1.144457
C	-3.165137	-3.834028	-2.484534
C	5.543134	0.957007	-1.195998
C	5.308850	1.400462	1.165710
C	6.024351	1.506123	-0.017589
H	0.051027	-1.767096	-1.355514
H	-5.420610	3.482300	1.893848
H	-3.853830	3.720737	1.135283
H	-3.981933	2.796109	2.634741
H	-5.130391	0.505394	2.633633
H	-5.878530	-0.110916	1.161300
H	-6.543762	1.310760	1.953413
H	-4.798053	2.746622	-1.051539
H	-6.347346	2.639765	-0.216744
H	-5.685858	1.223929	-1.024825
H	-4.419481	-0.608315	-0.455957
H	-2.061724	2.410497	1.455762
H	0.227994	-1.847791	1.624364
H	0.809884	-3.058756	0.464814
H	-0.042665	1.205418	0.856985
H	-4.217361	-2.824841	-0.901885
H	-3.969267	-1.842960	-2.351155
H	-2.470466	-3.615737	-3.296575
H	-4.072862	-4.246385	-2.924802
H	-2.724348	-4.602111	-1.848061
H	6.098491	1.034262	-2.120903
H	5.675887	1.834136	2.085956
H	6.971575	2.027716	-0.021884

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	1.332770
F2	C22	1.335119
O3	C18	1.340941
O3	C16	1.438267
O4	C20	1.419875
O4	C14	1.349440
N5	C18	1.261375
N5	C8	1.458985
C6	C11	1.533180
C6	C10	1.528334
C6	C12	1.533860
C6	C7	1.525816
C7	C13	1.398181
C7	C15	1.388901
C8	C9	1.507430
C8	H27	1.091027
C8	C16	1.548708
C9	C17	1.383590
C9	C14	1.402066
C10	H29	1.091588
C10	H30	1.091783
C10	H28	1.091499
C11	H33	1.092309
C11	H31	1.091752
C11	H32	1.091062
C12	H34	1.091860
C12	H35	1.092433
C12	H36	1.091167
C13	H37	1.082314
C13	C14	1.389710
C15	H38	1.080852
C15	C17	1.390054
C16	H40	1.089530
C16	H39	1.090751
C17	H41	1.083595
C18	C19	1.470528
C19	C21	1.389107
C19	C22	1.388885
C20	H42	1.095183
C20	C23	1.509190
C20	H43	1.095293
C21	C24	1.379466
C22	C25	1.378795
C23	H44	1.090701
C23	H46	1.090571
C23	H45	1.089880
C24	C26	1.386271
C24	H47	1.081591
C25	H48	1.081500
C25	C26	1.386832
C26	H49	1.081347

Solvation input


CPCM Dielectric	-0.02531573Eh
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	-1219.10017010	Eh
Nuclear Repulsion	2305.65261847	Eh
Electronic Energy	-3524.75278857	Eh
One Electron Energy	-6246.81638695	Eh
Two Electron Energy	2722.06359838	Eh
Potential Energy	-2433.02606113	Eh
Kinetic Energy	1213.92589103	Eh
Virial Ratio	2.00426243
Dispersion correction	-0.022424170	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.52984	55.10964	-0.42020
y	1.72738	-2.04413	-0.31675
z	0.54921	-0.35981	0.18941
μ [Debye]			1.42153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.1001701	Eh
Final Single Point Energy	-1219.12259427
CPCM Dielectric	-0.02531573	Eh
Nuclear Repulsion	2305.65261847	Eh
Dispersion correction	-0.022424170	Eh

Report data

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