bicyclopyrone_CONF772_octanol

Title:	bicyclopyrone_CONF772_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377061
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_CONF772_octanol
F	-4.526121	-1.866172	1.389543
F	-5.252861	-0.952569	-0.415858
F	-4.816031	-3.058853	-0.379544
O	0.845317	-1.369349	1.420953
O	3.461448	0.484700	-2.019293
O	1.121011	-0.156751	-2.540583
O	-0.045567	1.926877	-0.623673
O	-0.517066	4.253445	1.177908
N	-2.550764	-0.389582	0.080067
C	3.126471	-0.818138	1.832667
C	4.400356	0.163036	0.126992
C	3.891474	0.465656	1.531557
C	4.111597	-1.920160	1.373262
C	4.975640	-1.265803	0.277234
C	1.874172	-0.880639	0.985733
C	3.237048	0.097568	-0.801798
C	2.001800	-0.383069	-0.383942
C	0.922632	-0.406960	-1.345640
C	-0.461207	-0.816841	-0.961192
C	-1.320676	-0.009876	-0.206150
C	-0.942250	-2.021437	-1.439255
C	-0.900144	1.332609	0.319040
C	-2.234261	-2.420545	-1.125197
C	-2.987767	-1.563562	-0.351916
C	-4.401533	-1.868470	0.058667
C	0.904339	2.843894	-0.129404
C	0.358678	4.237090	0.078929
C	-1.147095	5.495610	1.357923
H	2.842288	-0.929450	2.879113
H	5.134325	0.873724	-0.253591
H	3.277795	1.366728	1.587778
H	4.730224	0.586427	2.219672
H	4.726802	-2.223076	2.220737
H	3.596470	-2.815747	1.023902
H	4.967013	-1.820003	-0.661580
H	6.017249	-1.188165	0.589940
H	-0.312880	-2.664308	-2.041272
H	-1.797443	1.930034	0.505631
H	-0.397569	1.197410	1.286800
H	-2.616335	-3.364756	-1.485313
H	1.696240	2.902812	-0.880296
H	1.360353	2.474469	0.798655
H	1.208104	4.917312	0.242514
H	-0.147651	4.575667	-0.836630
H	-1.801015	5.418776	2.226683
H	-0.427649	6.302896	1.541114
H	-1.757456	5.778771	0.491921
H	2.617574	0.320003	-2.544082

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	1.336697
F2	C25	1.337463
F3	C25	1.334485
O4	C15	1.219343
O5	C16	1.297120
O5	H48	1.007299
O6	C18	1.236870
O7	C26	1.409803
O7	C22	1.404338
O8	C28	1.404392
O8	C27	1.405329
N9	C20	1.318792
N9	C24	1.325070
C10	C15	1.513095
C10	H29	1.090046
C10	C13	1.547895
C10	C12	1.524475
C11	C12	1.524251
C11	C16	1.490041
C11	H30	1.090244
C11	C14	1.547613
C12	H31	1.091647
C12	H32	1.091599
C13	H34	1.090635
C13	H33	1.090160
C13	C14	1.541438
C14	H35	1.090222
C14	H36	1.090304
C15	C17	1.462831
C16	C17	1.389767
C17	C18	1.445696
C18	C19	1.493591
C19	C20	1.399989
C19	C21	1.382389
C20	C22	1.501645
C21	H37	1.082504
C21	C23	1.388241
C22	H38	1.094019
C22	H39	1.098827
C23	H40	1.080370
C23	C24	1.378461
C24	C25	1.503423
C26	H41	1.092894
C26	H42	1.098052
C26	C27	1.510677
C27	H44	1.099660
C27	H43	1.100448
C28	H45	1.090073
C28	H46	1.096755
C28	H47	1.096668

Solvation input


CPCM Dielectric	-0.03917436Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66194977	Eh
Nuclear Repulsion	2835.68027838	Eh
Electronic Energy	-4302.34222815	Eh
One Electron Energy	-7650.64560854	Eh
Two Electron Energy	3348.30338038	Eh
Potential Energy	-2927.52132752	Eh
Kinetic Energy	1460.85937775	Eh
Virial Ratio	2.00397203
Dispersion correction	-0.026845975	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.14213	-41.08764	4.05449
y	28.01748	-27.04092	0.97656
z	7.99679	-7.92127	0.07553
μ [Debye]			10.60214

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66194977	Eh
Final Single Point Energy	-1466.68879575
CPCM Dielectric	-0.03917436	Eh
Nuclear Repulsion	2835.68027838	Eh
Dispersion correction	-0.026845975	Eh

Report data

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