bicyclopyrone_CONF701_gas

Title:	bicyclopyrone_CONF701_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377177
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_CONF701_gas
F	-4.788489	-3.096521	-0.049033
F	-4.657644	-1.546215	1.439569
F	-5.350556	-1.075417	-0.541377
O	0.603738	-0.062225	1.476836
O	3.466114	-0.180281	-2.257318
O	1.063275	-0.550165	-2.635197
O	-0.042440	1.954516	-0.890036
O	1.373811	3.319577	1.187866
N	-2.720850	-0.240478	-0.150661
C	2.956784	0.150465	1.781708
C	4.365698	0.140034	-0.090537
C	3.945850	1.056217	1.053985
C	3.702417	-1.203572	1.839241
C	4.672000	-1.186734	0.639288
C	1.694973	-0.008084	0.953360
C	3.191092	-0.062185	-0.993537
C	1.905515	-0.156938	-0.490346
C	0.832767	-0.420991	-1.428340
C	-0.555186	-0.752822	-0.981595
C	-1.503819	0.143786	-0.482814
C	-0.947566	-2.070157	-1.155632
C	-1.249437	1.606780	-0.286690
C	-2.221252	-2.474498	-0.790179
C	-3.065878	-1.507674	-0.283269
C	-4.476428	-1.810111	0.145802
C	0.257791	3.320450	-0.915579
C	0.383392	3.969500	0.448399
C	1.441353	3.745773	2.517978
H	2.668758	0.507391	2.770328
H	5.211603	0.502571	-0.675087
H	3.505549	1.996685	0.723422
H	4.804942	1.285458	1.689369
H	4.251459	-1.280199	2.778369
H	3.015993	-2.050226	1.813234
H	4.564716	-2.055308	-0.010520
H	5.710057	-1.171494	0.974176
H	-0.253071	-2.791116	-1.566824
H	-2.095360	2.163674	-0.715333
H	-1.247497	1.799644	0.793133
H	-2.530520	-3.501931	-0.910828
H	-0.498041	3.880873	-1.485826
H	1.203382	3.409452	-1.453671
H	0.622671	5.033389	0.293890
H	-0.580334	3.949515	0.979107
H	0.497036	3.582604	3.051492
H	2.216334	3.164330	3.015693
H	1.699694	4.809250	2.603951
H	2.582447	-0.342975	-2.721839

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	1.337981
F2	C25	1.332784
F3	C25	1.332700
O4	C15	1.211508
O5	C16	1.298740
O5	H48	1.011492
O6	C18	1.235445
O7	C22	1.393481
O7	C26	1.398773
O8	C28	1.398357
O8	C27	1.396475
N9	C24	1.320006
N9	C20	1.318768
C10	H29	1.089828
C10	C12	1.525850
C10	C13	1.546834
C10	C15	1.517717
C11	C12	1.524990
C11	H30	1.090269
C11	C14	1.544920
C11	C16	1.495326
C12	H32	1.092842
C12	H31	1.089778
C13	C14	1.542810
C13	H33	1.090541
C13	H34	1.090265
C14	H36	1.090846
C14	H35	1.090037
C15	C17	1.466551
C16	C17	1.383795
C17	C18	1.449257
C18	C19	1.495362
C19	C21	1.385504
C19	C20	1.397352
C20	C22	1.497841
C21	C23	1.385397
C21	H37	1.082213
C22	H39	1.096913
C22	H38	1.099751
C23	H40	1.079732
C23	C24	1.380253
C24	C25	1.505065
C26	H41	1.100244
C26	C27	1.515743
C26	H42	1.091607
C27	H43	1.101357
C27	H44	1.100372
C28	H46	1.089216
C28	H47	1.097777
C28	H45	1.096812

Total SCF energy

	Value	Units
Total Energy	-1466.63403029	Eh
Nuclear Repulsion	2886.47707683	Eh
Electronic Energy	-4353.11110713	Eh
One Electron Energy	-7751.94996638	Eh
Two Electron Energy	3398.83885926	Eh
Potential Energy	-2927.57671583	Eh
Kinetic Energy	1460.94268553	Eh
Virial Ratio	2.00389567
Dispersion correction	-0.027940180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.79497	-44.55058	2.24439
y	26.33460	-25.39061	0.94399
z	10.61640	-10.13770	0.47869
μ [Debye]			6.30733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63403029	Eh
Final Single Point Energy	-1466.66197047
Nuclear Repulsion	2886.47707683	Eh
Dispersion correction	-0.027940180	Eh

Report data

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