Etoxazole_CONF44_gas

Title:	Etoxazole_CONF44_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343095
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_CONF44_gas
F	4.080428	-0.204590	-2.302783
F	3.214779	0.509656	2.223327
O	1.979533	-1.546158	0.446007
O	-2.186563	-2.049872	-0.943899
N	1.357202	0.082676	-0.968757
C	-4.767537	1.809502	0.745816
C	-3.445993	1.174393	0.325813
C	0.204079	-0.799344	-0.897360
C	-1.049557	-0.080705	-0.476407
C	-5.394961	0.987890	1.879632
C	-5.720850	1.836630	-0.456070
C	-4.587550	3.243683	1.243401
C	-3.443111	-0.150287	-0.123625
C	-2.267873	-0.769061	-0.514942
C	-2.236767	1.850116	0.361199
C	0.636794	-1.905782	0.101745
C	-1.058183	1.227360	-0.039628
C	2.242643	-0.415326	-0.224393
C	3.595237	0.137649	-0.045475
C	-3.364012	-2.808460	-1.106467
C	4.473630	0.241098	-1.113876
C	4.047383	0.582671	1.187353
C	-2.975021	-4.158853	-1.662059
C	5.744757	0.764565	-0.978699
C	5.306616	1.118240	1.368444
C	6.150338	1.203194	0.271607
H	0.043630	-1.226722	-1.892037
H	-6.339874	1.433352	2.197400
H	-4.734300	0.946384	2.746637
H	-5.605252	-0.038601	1.577397
H	-5.298882	2.417743	-1.277097
H	-6.675447	2.289024	-0.179199
H	-5.931260	0.836184	-0.836175
H	-3.931233	3.296126	2.113649
H	-5.553486	3.655576	1.539681
H	-4.180216	3.897473	0.470736
H	-4.377103	-0.695426	-0.159911
H	-2.186259	2.875738	0.697084
H	0.032717	-1.922883	1.009838
H	0.643128	-2.902580	-0.339006
H	-0.126107	1.776097	-0.018405
H	-3.881525	-2.926740	-0.146720
H	-4.054670	-2.299843	-1.789718
H	-2.305921	-4.687868	-0.983806
H	-2.478391	-4.060141	-2.626814
H	-3.863889	-4.773157	-1.802814
H	6.398925	0.822851	-1.837183
H	5.614051	1.461960	2.345995
H	7.141156	1.618467	0.393507

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	1.329190
F2	C22	1.331091
O3	C18	1.340688
O3	C16	1.432059
O4	C20	1.410060
O4	C14	1.353179
N5	C8	1.453530
N5	C18	1.259400
C6	C10	1.534355
C6	C12	1.528680
C6	C7	1.525203
C6	C11	1.534298
C7	C15	1.385670
C7	C13	1.398850
C8	H27	1.094431
C8	C9	1.505074
C8	C16	1.552307
C9	C17	1.379088
C9	C14	1.399862
C10	H29	1.090822
C10	H28	1.091913
C10	H30	1.090528
C11	H31	1.090795
C11	H32	1.092050
C11	H33	1.090708
C12	H34	1.091253
C12	H35	1.091087
C12	H36	1.091042
C13	C14	1.384628
C13	H37	1.082051
C15	C17	1.391958
C15	H38	1.080403
C16	H40	1.089912
C16	H39	1.090795
C17	H41	1.081817
C18	C19	1.472176
C19	C21	1.386996
C19	C22	1.386487
C20	C23	1.511145
C20	H43	1.096600
C20	H42	1.096779
C21	C24	1.381323
C22	C25	1.380325
C23	H45	1.089558
C23	H44	1.089761
C23	H46	1.089618
C24	C26	1.385697
C24	H47	1.080892
C25	H48	1.080863
C25	C26	1.386411
C26	H49	1.081218

Total SCF energy

	Value	Units
Total Energy	-1219.07980378	Eh
Nuclear Repulsion	2311.19475250	Eh
Electronic Energy	-3530.27455628	Eh
One Electron Energy	-6256.72474591	Eh
Two Electron Energy	2726.45018962	Eh
Potential Energy	-2433.05815160	Eh
Kinetic Energy	1213.97834781	Eh
Virial Ratio	2.00420226
Dispersion correction	-0.022726035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-55.60894	55.31695	-0.29199
y	0.66757	-1.12240	-0.45483
z	2.49155	-2.30814	0.18341
μ [Debye]			1.45076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07980378	Eh
Final Single Point Energy	-1219.10252982
Nuclear Repulsion	2311.1947525	Eh
Dispersion correction	-0.022726035	Eh

Report data

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