Etoxazole_CONF4_octanol

Title:	Etoxazole_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343073
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_CONF4_octanol
F	2.591046	2.264098	-0.552241
F	4.713300	-1.766418	0.583532
O	2.050278	-1.401242	0.899236
O	-2.083163	-2.450765	-0.284763
N	1.391376	-0.285120	-0.928211
C	-4.722998	1.709376	0.456152
C	-3.427998	0.952437	0.171747
C	0.272789	-1.161834	-0.614503
C	-1.001860	-0.397213	-0.356685
C	-4.568453	2.506991	1.756766
C	-5.926265	0.779479	0.606591
C	-5.007689	2.676383	-0.699784
C	-3.389443	-0.436509	0.062825
C	-2.196704	-1.105676	-0.198254
C	-2.234499	1.652087	0.010140
C	0.762098	-1.970469	0.612565
C	-1.046773	0.983828	-0.248280
C	2.280568	-0.487115	-0.053404
C	3.574224	0.207070	0.017689
C	-3.241193	-3.275682	-0.323930
C	3.687822	1.570084	-0.248129
C	4.755475	-0.453839	0.347322
C	-3.961974	-3.219494	-1.654105
C	4.888312	2.246674	-0.185329
C	5.977752	0.181301	0.413465
C	6.033289	1.539863	0.146009
H	0.114145	-1.830281	-1.465263
H	-4.365027	1.849813	2.604460
H	-5.486038	3.057190	1.977056
H	-3.757980	3.234977	1.699450
H	-5.809514	0.079717	1.436530
H	-6.117776	0.200751	-0.299267
H	-6.822690	1.369097	0.806597
H	-5.931636	3.229343	-0.515600
H	-5.125024	2.143012	-1.645213
H	-4.209989	3.409336	-0.828780
H	-4.300996	-1.003210	0.184761
H	-2.216929	2.732330	0.082209
H	0.133131	-1.855984	1.495359
H	0.890064	-3.032094	0.400863
H	-0.134741	1.553532	-0.368417
H	-2.866624	-4.284255	-0.147716
H	-3.915255	-3.040464	0.505084
H	-3.298963	-3.505085	-2.471529
H	-4.369166	-2.232248	-1.873373
H	-4.795679	-3.922898	-1.640157
H	4.922621	3.308087	-0.390320
H	6.867467	-0.379885	0.665422
H	6.982466	2.055490	0.195785

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	1.333063
F2	C22	1.334330
O3	C16	1.437222
O3	C18	1.340218
O4	C14	1.352642
O4	C20	1.422342
N5	C18	1.263626
N5	C8	1.455430
C6	C7	1.526718
C6	C10	1.533516
C6	C12	1.533734
C6	C11	1.528133
C7	C15	1.392863
C7	C13	1.393744
C8	H27	1.093518
C8	C9	1.508591
C8	C16	1.548874
C9	C14	1.398096
C9	C17	1.386017
C10	H30	1.090924
C10	H28	1.091719
C10	H29	1.092341
C11	H31	1.091832
C11	H32	1.091871
C11	H33	1.091435
C12	H36	1.090956
C12	H34	1.092413
C12	H35	1.091828
C13	H37	1.080253
C13	C14	1.392326
C15	H38	1.082787
C15	C17	1.387099
C16	H40	1.090065
C16	H39	1.089969
C17	H41	1.082034
C18	C19	1.469862
C19	C21	1.393331
C19	C22	1.393130
C20	H42	1.090217
C20	C23	1.513951
C20	H43	1.094053
C21	C24	1.379454
C22	C25	1.379035
C23	H44	1.090563
C23	H45	1.090201
C23	H46	1.090888
C24	C26	1.385763
C24	H47	1.081571
C25	H48	1.081668
C25	C26	1.385752
C26	H49	1.081335

Solvation input


CPCM Dielectric	-0.02386887Eh
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	-1219.09846835	Eh
Nuclear Repulsion	2323.65166868	Eh
Electronic Energy	-3542.75013703	Eh
One Electron Energy	-6282.91884859	Eh
Two Electron Energy	2740.16871156	Eh
Potential Energy	-2433.00790372	Eh
Kinetic Energy	1213.90943537	Eh
Virial Ratio	2.00427465
Dispersion correction	-0.023383949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.15200	56.73635	-0.41565
y	2.36682	-2.75568	-0.38885
z	0.46427	0.01906	0.48332
μ [Debye]			1.89798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.09846835	Eh
Final Single Point Energy	-1219.1218523
CPCM Dielectric	-0.02386887	Eh
Nuclear Repulsion	2323.65166868	Eh
Dispersion correction	-0.023383949	Eh

Report data

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