Etoxazole_CONF12_gas

Title:	Etoxazole_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343105
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_CONF12_gas
F	2.187926	1.805933	0.708756
F	4.272505	-2.159388	-0.690418
O	1.600028	-1.870293	-0.747395
O	-0.567081	-0.590020	0.769912
N	1.205991	0.237279	-1.418884
C	-5.103998	1.234361	0.146154
C	-3.756907	0.804717	-0.425519
C	0.080192	-0.535602	-1.932417
C	-1.242697	-0.056834	-1.391570
C	-6.057537	1.737947	-0.937671
C	-4.891950	2.364058	1.161672
C	-5.762226	0.035975	0.843705
C	-2.772955	0.326164	0.444190
C	-1.537909	-0.098084	-0.021040
C	-3.458773	0.854508	-1.777867
C	0.446253	-1.997742	-1.574939
C	-2.217632	0.429897	-2.239793
C	1.936252	-0.569640	-0.780960
C	3.147653	-0.205749	-0.032936
C	-0.757016	-0.668877	2.164584
C	3.230193	0.987428	0.683274
C	4.274221	-1.024582	0.003309
C	0.500631	-1.247062	2.770917
C	4.353183	1.346970	1.403615
C	5.415158	-0.698344	0.709300
C	5.444517	0.495037	1.411250
H	0.044594	-0.411314	-3.018233
H	-6.278117	0.968168	-1.678917
H	-5.659352	2.609261	-1.460034
H	-7.005831	2.034745	-0.487047
H	-4.417278	3.228046	0.694996
H	-4.262445	2.053340	1.996045
H	-5.848102	2.688441	1.577616
H	-6.735599	0.316661	1.251394
H	-5.158757	-0.340332	1.670379
H	-5.915135	-0.788488	0.146082
H	-2.987833	0.284109	1.503714
H	-4.180741	1.219528	-2.493809
H	-0.330993	-2.531150	-1.029374
H	0.712309	-2.579711	-2.460448
H	-2.007155	0.480418	-3.301880
H	-0.959911	0.325332	2.579863
H	-1.620194	-1.304344	2.398686
H	0.376509	-1.353023	3.848406
H	1.358692	-0.599937	2.593165
H	0.723407	-2.228888	2.355410
H	4.361387	2.280799	1.948021
H	6.263155	-1.368403	0.696674
H	6.330235	0.766124	1.968977

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	1.325489
F2	C22	1.330054
O3	C16	1.425577
O3	C18	1.343827
O4	C20	1.409753
O4	C14	1.345404
N5	C18	1.261486
N5	C8	1.458933
C6	C7	1.525142
C6	C11	1.533772
C6	C10	1.528892
C6	C12	1.534917
C7	C15	1.385716
C7	C13	1.397701
C8	H27	1.093486
C8	C16	1.549079
C8	C9	1.507239
C9	C14	1.402571
C9	C17	1.380901
C10	H30	1.091060
C10	H29	1.091147
C10	H28	1.091174
C11	H31	1.090677
C11	H32	1.090413
C11	H33	1.091998
C12	H34	1.091994
C12	H35	1.090491
C12	H36	1.090779
C13	C14	1.386277
C13	H37	1.081911
C15	H38	1.080301
C15	C17	1.390720
C16	H39	1.089163
C16	H40	1.092520
C17	H41	1.083920
C18	C19	1.469506
C19	C21	1.394074
C19	C22	1.393182
C20	C23	1.511163
C20	H42	1.096392
C20	H43	1.097132
C21	C24	1.381763
C22	C25	1.380794
C23	H46	1.089154
C23	H44	1.089778
C23	H45	1.089328
C24	H47	1.080963
C24	C26	1.384506
C25	H48	1.080850
C25	C26	1.384830
C26	H49	1.081223

Total SCF energy

	Value	Units
Total Energy	-1219.07616553	Eh
Nuclear Repulsion	2406.18703474	Eh
Electronic Energy	-3625.26320027	Eh
One Electron Energy	-6446.98073739	Eh
Two Electron Energy	2821.71753711	Eh
Potential Energy	-2433.04395379	Eh
Kinetic Energy	1213.96778825	Eh
Virial Ratio	2.00420800
Dispersion correction	-0.025216979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-46.91590	46.84473	-0.07117
y	5.39745	-5.66986	-0.27241
z	10.58991	-9.71546	0.87445
μ [Debye]			2.33505

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1219.07616553	Eh
Final Single Point Energy	-1219.10138251
Nuclear Repulsion	2406.18703474	Eh
Dispersion correction	-0.025216979	Eh

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