bicyclopyrone_CONF1480_gas

Title:	bicyclopyrone_CONF1480_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377222
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF1480_gas
F	-4.831365	-2.127418	1.117223
F	-5.577448	-0.904570	-0.484642
F	-4.958822	-2.928918	-0.879782
O	2.911608	1.536584	-1.801355
O	0.885733	-1.999738	0.550660
O	0.440858	1.434743	-1.751093
O	-0.032267	1.256128	1.404519
O	2.061602	3.226946	0.700386
N	-2.910515	-0.302904	0.289722
C	4.251309	0.026133	-0.564180
C	3.242010	-1.668722	0.708197
C	4.244206	-1.492959	-0.429981
C	4.407916	0.488961	0.903438
C	3.683842	-0.593875	1.729518
C	2.914100	0.478657	-1.050503
C	1.845579	-1.347338	0.208745
C	1.754679	-0.180636	-0.680484
C	0.495212	0.389743	-1.093990
C	-0.803660	-0.289193	-0.808669
C	-1.710940	0.219839	0.120992
C	-1.188660	-1.380141	-1.564940
C	-1.364467	1.393433	0.990436
C	-2.450966	-1.923999	-1.392233
C	-3.273116	-1.337857	-0.448071
C	-4.669499	-1.830816	-0.171146
C	0.448457	2.308021	2.197356
C	0.899265	3.526548	1.419117
C	2.520572	4.307534	-0.062233
H	5.031098	0.421441	-1.216252
H	3.228996	-2.670463	1.136992
H	3.959984	-2.010129	-1.348279
H	5.233407	-1.853602	-0.138790
H	5.470948	0.524297	1.146537
H	4.003689	1.486455	1.070276
H	2.835619	-0.193521	2.285826
H	4.356743	-1.039624	2.462612
H	-0.507920	-1.810798	-2.287674
H	-1.523618	2.320773	0.421112
H	-2.056021	1.410608	1.841461
H	-2.766136	-2.777930	-1.973271
H	1.295849	1.912928	2.763226
H	-0.307591	2.623764	2.929700
H	0.100543	3.877960	0.748366
H	1.079431	4.340668	2.138809
H	2.755132	5.181412	0.559400
H	3.428435	3.995849	-0.574878
H	1.787657	4.619406	-0.816955
H	1.941162	1.770997	-1.952784

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	C25	1.331941
F2	C25	1.334385
F3	C25	1.338544
O4	C15	1.297303
O4	H48	1.009775
O5	C16	1.209891
O6	C18	1.235623
O7	C26	1.402200
O7	C22	1.401811
O8	C28	1.399968
O8	C27	1.399058
N9	C20	1.319360
N9	C24	1.321721
C10	H29	1.090659
C10	C12	1.525025
C10	C15	1.493123
C10	C13	1.546815
C11	C16	1.517485
C11	C14	1.547129
C11	H30	1.089734
C11	C12	1.526676
C12	H32	1.092417
C12	H31	1.091567
C13	H34	1.089141
C13	H33	1.091047
C13	C14	1.542474
C14	H36	1.090374
C14	H35	1.090525
C15	C17	1.384138
C16	C17	1.469757
C17	C18	1.443113
C18	C19	1.493128
C19	C20	1.395185
C19	C21	1.382150
C20	C22	1.501099
C21	H37	1.082228
C21	C23	1.385289
C22	H38	1.099736
C22	H39	1.096716
C23	H40	1.079878
C23	C24	1.382366
C24	C25	1.506513
C26	H41	1.092877
C26	C27	1.514494
C26	H42	1.098922
C27	H44	1.101457
C27	H43	1.100615
C28	H45	1.097774
C28	H47	1.097285
C28	H46	1.088195

Total SCF energy

	Value	Units
Total Energy	-1466.63479143	Eh
Nuclear Repulsion	2893.73909975	Eh
Electronic Energy	-4360.37389118	Eh
One Electron Energy	-7766.39350758	Eh
Two Electron Energy	3406.01961640	Eh
Potential Energy	-2927.55365991	Eh
Kinetic Energy	1460.91886848	Eh
Virial Ratio	2.00391255
Dispersion correction	-0.029068451	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.61896	-49.08404	2.53493
y	26.15430	-25.05789	1.09641
z	9.06883	-9.09954	-0.03072
μ [Debye]			7.02057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63479143	Eh
Final Single Point Energy	-1466.66385988
Nuclear Repulsion	2893.73909975	Eh
Dispersion correction	-0.029068451	Eh

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