Etoxazole_0a

Title:	Etoxazole_0a
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285353
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C21H24F2NO2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

50
Etoxazole_0a
C	3.000772	4.526787	-0.383977
C	3.327905	3.063828	-0.219731
O	2.112396	2.326511	-0.355091
C	2.147666	0.974614	-0.264138
C	3.288361	0.229606	0.000281
C	3.230575	-1.158782	0.099941
C	1.994282	-1.777619	-0.069335
C	0.856663	-1.036451	-0.336355
C	0.916175	0.342670	-0.444250
C	-0.266032	1.230746	-0.732062
C	-0.760876	2.049926	0.475300
O	-2.033590	1.430024	0.837543
C	-2.382359	0.595928	-0.090739
N	-1.486111	0.479469	-1.033938
C	-3.652036	-0.100426	-0.013824
C	-4.600722	0.174680	0.987253
F	-4.349109	1.107575	1.886407
C	-5.801260	-0.496773	1.064044
C	-6.086929	-1.474935	0.128105
C	-5.189281	-1.787457	-0.883821
C	-4.005297	-1.100369	-0.934228
F	-3.139873	-1.403545	-1.911229
C	4.472629	-2.002863	0.393552
C	5.737012	-1.151195	0.522165
C	4.260862	-2.759378	1.713807
C	4.680268	-3.007156	-0.750212
H	3.908349	5.121214	-0.284829
H	2.294956	4.855369	0.378756
H	2.571837	4.720920	-1.366576
H	3.761079	2.864978	0.764580
H	4.036204	2.729519	-0.982727
H	4.230957	0.736233	0.131650
H	1.908842	-2.852971	0.005390
H	-0.086303	-1.555968	-0.461888
H	-0.039482	1.894839	-1.565228
H	-0.973157	3.089403	0.239048
H	-0.109908	1.979127	1.339733
H	-6.492048	-0.241944	1.854884
H	-7.027820	-2.005867	0.184461
H	-5.396281	-2.547402	-1.623271
H	5.668839	-0.439532	1.347057
H	5.954294	-0.601491	-0.395531
H	6.591015	-1.798139	0.723022
H	4.106017	-2.065686	2.541832
H	5.137564	-3.367351	1.941621
H	3.399139	-3.425688	1.667734
H	4.822964	-2.492855	-1.701924
H	3.833245	-3.684819	-0.858163
H	5.565904	-3.614333	-0.557827
H	-1.586851	-0.148991	-1.813052

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C2	1.508059
C1	H28	1.089910
C1	H29	1.089575
C1	H27	1.089436
C2	O3	1.428083
C2	H30	1.093640
C2	H31	1.093441
O3	C4	1.355412
C4	C9	1.395838
C4	C5	1.387854
C5	C6	1.393159
C5	H32	1.078154
C6	C23	1.530156
C6	C7	1.392851
C7	C8	1.383765
C7	H33	1.081326
C8	C9	1.384615
C8	H34	1.083901
C9	C10	1.506363
C10	C11	1.540665
C10	N14	1.464288
C10	H35	1.089270
C11	O12	1.461266
C11	H36	1.086918
C11	H37	1.084443
O12	C13	1.295787
C13	C15	1.450139
C13	N14	1.306311
N14	H50	1.006046
C15	C16	1.406358
C15	C21	1.404216
C16	C18	1.377693
C16	F17	1.319879
C18	C19	1.383615
C18	H38	1.080534
C19	C20	1.388321
C19	H39	1.081823
C20	C21	1.369835
C20	H40	1.080348
C21	F22	1.339927
C23	C25	1.536305
C23	C26	1.536201
C23	C24	1.529884
C24	H41	1.091585
C24	H42	1.091582
C24	H43	1.090046
C25	H44	1.091243
C25	H45	1.090934
C25	H46	1.090256
C26	H47	1.091157
C26	H49	1.090884
C26	H48	1.090105

Total SCF energy

	Value	Units
Total Energy	-1219.47369425	Eh
Nuclear Repulsion	2331.02216023	Eh
Electronic Energy	-3550.49585448	Eh
One Electron Energy	-6272.82922428	Eh
Two Electron Energy	2722.33336980	Eh
Potential Energy	-2432.88515224	Eh
Kinetic Energy	1213.41145799	Eh
Virial Ratio	2.00499603
Dispersion correction	-0.023521052	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	53.22354	-55.60218	-2.37864
y	-2.47440	2.90353	0.42913
z	1.58751	-2.08142	-0.49391
μ [Debye]			6.27059

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.47369425	Eh
Final Single Point Energy	-1219.50049783
Nuclear Repulsion	2331.02216023	Eh
Zero point vibrational energy	0.4183231	Eh
Dispersion correction	-0.023521052	Eh


Total enthalpy	-1219.05681915	Eh
Final Gibbs free energy	-1219.13326576	Eh

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