bicyclopyrone_CONF932_gas

Title:	bicyclopyrone_CONF932_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377158
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_CONF932_gas
F	5.064609	2.683110	0.961272
F	5.481416	0.836177	-0.066315
F	4.607073	2.483685	-1.134114
O	-0.979037	2.009007	-0.647545
O	-2.943881	-1.365535	1.955553
O	-0.530413	-1.189822	1.999277
O	-0.240478	-1.254565	-1.499611
O	-1.959373	-3.407417	-0.516484
N	2.596237	0.744611	-0.626629
C	-3.299022	1.522518	-0.907010
C	-4.305435	-0.126534	0.444505
C	-4.349369	1.378347	0.192751
C	-3.628371	0.349673	-1.860785
C	-4.328495	-0.710170	-0.985818
C	-1.918480	1.314253	-0.323355
C	-2.995399	-0.485219	1.084024
C	-1.807694	0.208508	0.634866
C	-0.590433	-0.240363	1.116032
C	0.746943	0.315138	0.798199
C	1.382208	0.256176	-0.447860
C	1.451809	0.871174	1.856402
C	0.765930	-0.310222	-1.701081
C	2.711967	1.407437	1.651363
C	3.232338	1.322537	0.374546
C	4.606022	1.841030	0.028173
C	0.212282	-2.567315	-1.273207
C	-0.946071	-3.522726	-1.476075
C	-1.755649	-4.187731	0.630137
H	-3.315758	2.489265	-1.409875
H	-5.116448	-0.505817	1.066448
H	-4.139571	1.979294	1.080460
H	-5.335163	1.671347	-0.175744
H	-4.289641	0.702865	-2.652723
H	-2.736286	-0.045422	-2.347432
H	-3.848878	-1.686461	-1.039548
H	-5.367326	-0.844929	-1.290542
H	1.006801	0.910122	2.841964
H	0.324355	0.523376	-2.253215
H	1.582402	-0.704045	-2.319955
H	3.255052	1.865450	2.464779
H	0.649086	-2.678530	-0.270776
H	1.001302	-2.832980	-1.991791
H	-1.396989	-3.317385	-2.450721
H	-0.548199	-4.547059	-1.514869
H	-2.602783	-4.026139	1.293424
H	-1.702908	-5.256882	0.387780
H	-0.842399	-3.922773	1.175176
H	-1.507348	-1.460195	2.189212

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	1.337937
F2	C25	1.336029
F3	C25	1.328126
O4	C15	1.212574
O5	C16	1.239828
O6	C18	1.298151
O6	H48	1.031300
O7	C26	1.406969
O7	C22	1.394715
O8	C27	1.400319
O8	C28	1.401832
N9	C24	1.319460
N9	C20	1.320755
C10	H29	1.089841
C10	C13	1.547166
C10	C15	1.513249
C10	C12	1.527576
C11	C12	1.526426
C11	C14	1.544988
C11	C16	1.501277
C11	H30	1.090143
C12	H31	1.092328
C12	H32	1.092441
C13	H33	1.090499
C13	H34	1.090294
C13	C14	1.542403
C14	H36	1.090957
C14	H35	1.089065
C15	C17	1.467356
C16	C17	1.446943
C17	C18	1.383738
C18	C19	1.482624
C19	C21	1.387734
C19	C20	1.399893
C20	C22	1.507040
C21	C23	1.384781
C21	H37	1.082073
C22	H39	1.097601
C22	H38	1.093035
C23	C24	1.381396
C23	H40	1.079983
C24	C25	1.508581
C26	C27	1.515172
C26	H41	1.099106
C26	H42	1.099770
C27	H44	1.099575
C27	H43	1.093356
C28	H45	1.087979
C28	H46	1.097544
C28	H47	1.096036

Total SCF energy

	Value	Units
Total Energy	-1466.63331390	Eh
Nuclear Repulsion	2908.50048621	Eh
Electronic Energy	-4375.13380011	Eh
One Electron Energy	-7795.53053411	Eh
Two Electron Energy	3420.39673399	Eh
Potential Energy	-2927.54621094	Eh
Kinetic Energy	1460.91289704	Eh
Virial Ratio	2.00391565
Dispersion correction	-0.029883784	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.08205	45.66069	-1.42136
y	-26.09802	25.14053	-0.95749
z	-6.45762	6.70855	0.25092
μ [Debye]			4.40253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6333139	Eh
Final Single Point Energy	-1466.66319769
Nuclear Repulsion	2908.50048621	Eh
Dispersion correction	-0.029883784	Eh

Report data

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