bicyclopyrone_CONF1440_gas

Title:	bicyclopyrone_CONF1440_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377232
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_CONF1440_gas
F	-5.513936	-0.843282	0.042589
F	-5.087499	-2.699323	-0.964146
F	-4.621991	-2.469506	1.126562
O	3.001348	1.405208	-1.858875
O	0.906513	-2.000953	0.613962
O	0.551030	1.166716	-2.048818
O	0.188164	1.348742	1.369839
O	1.830420	3.330524	0.195579
N	-2.632296	-0.707291	0.583276
C	4.270624	0.085663	-0.362048
C	3.228615	-1.569826	0.933448
C	4.312700	-1.421237	-0.130539
C	4.278990	0.648172	1.078525
C	3.553064	-0.422069	1.918536
C	2.964502	0.441876	-0.993608
C	1.866819	-1.323093	0.314951
C	1.795249	-0.209241	-0.632827
C	0.554718	0.275538	-1.191503
C	-0.780820	-0.306612	-0.851349
C	-1.421054	-0.218165	0.389809
C	-1.480423	-0.893102	-1.894341
C	-0.806621	0.400794	1.619464
C	-2.737427	-1.433690	-1.676174
C	-3.261295	-1.319011	-0.403286
C	-4.629613	-1.841325	-0.044488
C	-0.295490	2.616938	1.001094
C	0.816999	3.628897	1.110905
C	2.849850	4.286892	0.177313
H	5.087893	0.472794	-0.971519
H	3.213198	-2.546027	1.417467
H	4.125493	-2.006111	-1.033010
H	5.287829	-1.718573	0.262083
H	5.312797	0.774156	1.403256
H	3.797418	1.622800	1.140778
H	2.656766	-0.027653	2.397527
H	4.198181	-0.797398	2.713544
H	-1.035521	-0.947312	-2.879254
H	-1.623109	0.813254	2.226389
H	-0.349319	-0.400191	2.205133
H	-3.277388	-1.914817	-2.478325
H	-1.106582	2.933361	1.672427
H	-0.702517	2.617362	-0.018335
H	0.387921	4.624065	0.917349
H	1.203436	3.643806	2.141318
H	3.585429	3.974664	-0.562167
H	2.478683	5.281743	-0.102112
H	3.352796	4.380512	1.149092
H	2.045236	1.571970	-2.136502

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	1.336301
F2	C25	1.338503
F3	C25	1.328920
O4	C15	1.295397
O4	H48	1.009473
O5	C16	1.212885
O6	C18	1.236609
O7	C26	1.406490
O7	C22	1.396608
O8	C28	1.397931
O8	C27	1.397809
N9	C24	1.320282
N9	C20	1.320523
C10	C15	1.493891
C10	C12	1.525160
C10	H29	1.090529
C10	C13	1.546524
C11	C16	1.515884
C11	C14	1.546936
C11	H30	1.089716
C11	C12	1.526233
C12	H32	1.092446
C12	H31	1.091594
C13	H34	1.088892
C13	H33	1.090907
C13	C14	1.542077
C14	H36	1.090452
C14	H35	1.090113
C15	C17	1.386098
C16	C17	1.464265
C17	C18	1.444315
C18	C19	1.496083
C19	C20	1.399355
C19	C21	1.386091
C20	C22	1.507544
C21	C23	1.385601
C21	H37	1.082095
C22	H38	1.097786
C22	H39	1.092570
C23	H40	1.080040
C23	C24	1.381243
C24	C25	1.507926
C26	C27	1.507896
C26	H41	1.099401
C26	H42	1.097682
C27	H44	1.100594
C27	H43	1.100877
C28	H47	1.098214
C28	H46	1.097985
C28	H45	1.088758

Total SCF energy

	Value	Units
Total Energy	-1466.63667561	Eh
Nuclear Repulsion	2904.74796926	Eh
Electronic Energy	-4371.38464486	Eh
One Electron Energy	-7788.38154441	Eh
Two Electron Energy	3416.99689955	Eh
Potential Energy	-2927.54821384	Eh
Kinetic Energy	1460.91153823	Eh
Virial Ratio	2.00391888
Dispersion correction	-0.029397891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.53215	-48.22800	2.30414
y	26.63281	-25.45287	1.17994
z	8.73506	-8.73937	-0.00432
μ [Debye]			6.57995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63667561	Eh
Final Single Point Energy	-1466.6660735
Nuclear Repulsion	2904.74796926	Eh
Dispersion correction	-0.029397891	Eh

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