bicyclopyrone_CONF508_gas

Title:	bicyclopyrone_CONF508_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377201
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_CONF508_gas
F	-4.626458	-2.445256	-1.122884
F	-5.064864	-2.692261	0.971937
F	-5.514412	-0.832149	-0.015771
O	0.933779	-1.977355	-0.662731
O	3.017629	1.357664	1.908173
O	0.566603	1.187196	2.012380
O	0.248529	1.265168	-1.431480
O	2.033538	3.416823	-0.482540
N	-2.619522	-0.713730	-0.601255
C	3.257872	-1.533966	-0.964119
C	4.303535	0.057131	0.407398
C	4.325268	-1.440907	0.123410
C	3.606233	-0.348221	-1.897198
C	4.357973	0.667042	-1.012370
C	1.892358	-1.304117	-0.349652
C	2.988971	0.416867	1.017227
C	1.815738	-0.207144	0.619000
C	0.572826	0.287960	1.158608
C	-0.765468	-0.289978	0.823824
C	-1.405419	-0.226602	-0.418399
C	-1.469854	-0.848862	1.879820
C	-0.786660	0.355744	-1.661553
C	-2.729333	-1.387575	1.673663
C	-3.252374	-1.299296	0.398019
C	-4.623106	-1.825820	0.052322
C	-0.164388	2.591184	-1.201120
C	1.010259	3.520140	-1.433386
C	1.827187	4.195786	0.665008
H	3.241457	-2.489638	-1.487425
H	5.111726	0.409026	1.049251
H	4.113237	-2.055658	1.000299
H	5.302512	-1.739105	-0.262916
H	4.239347	-0.700707	-2.711949
H	2.716655	0.086818	-2.352699
H	3.924581	1.665303	-1.049304
H	5.403005	0.755155	-1.313399
H	-1.025724	-0.883988	2.865926
H	-0.371082	-0.470680	-2.243015
H	-1.592697	0.793886	-2.263957
H	-3.271656	-1.848131	2.486276
H	-0.579283	2.716003	-0.191367
H	-0.959384	2.873444	-1.906291
H	1.449198	3.285726	-2.406820
H	0.628454	4.549916	-1.491685
H	2.708066	4.093331	1.296075
H	1.705666	5.257962	0.416609
H	0.952696	3.883483	1.246219
H	2.055631	1.518502	2.173388

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	1.328466
F2	C25	1.338492
F3	C25	1.336580
O4	C15	1.212494
O5	C16	1.296034
O5	H48	1.010766
O6	C18	1.239996
O7	C26	1.407794
O7	C22	1.396997
O8	C27	1.400672
O8	C28	1.402223
N9	C24	1.319825
N9	C20	1.320900
C10	C15	1.514935
C10	C13	1.548542
C10	H29	1.089692
C10	C12	1.526667
C11	H30	1.090403
C11	C12	1.524874
C11	C14	1.546188
C11	C16	1.493111
C12	H32	1.092326
C12	H31	1.091701
C13	H33	1.090366
C13	H34	1.089995
C13	C14	1.542333
C14	H35	1.088907
C14	H36	1.091089
C15	C17	1.465438
C16	C17	1.387246
C17	C18	1.442614
C18	C19	1.495702
C19	C20	1.398811
C19	C21	1.386953
C20	C22	1.505796
C21	C23	1.385280
C21	H37	1.082077
C22	H39	1.097522
C22	H38	1.092602
C23	C24	1.381533
C23	H40	1.080077
C24	C25	1.508523
C26	C27	1.515487
C26	H41	1.098781
C26	H42	1.099525
C27	H43	1.093248
C27	H44	1.099824
C28	H46	1.097582
C28	H45	1.088435
C28	H47	1.095479

Total SCF energy

	Value	Units
Total Energy	-1466.63529115	Eh
Nuclear Repulsion	2907.63420926	Eh
Electronic Energy	-4374.26950041	Eh
One Electron Energy	-7793.97925999	Eh
Two Electron Energy	3419.70975958	Eh
Potential Energy	-2927.54186757	Eh
Kinetic Energy	1460.90657642	Eh
Virial Ratio	2.00392134
Dispersion correction	-0.029879123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.85502	-45.93572	1.91930
y	26.00327	-24.95593	1.04735
z	-6.58504	6.83479	0.24976
μ [Debye]			5.59371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63529115	Eh
Final Single Point Energy	-1466.66517027
Nuclear Repulsion	2907.63420926	Eh
Dispersion correction	-0.029879123	Eh

Report data

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