bicyclopyrone_CONF627_gas

Title:	bicyclopyrone_CONF627_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377186
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_CONF627_gas
F	-4.994985	-2.539124	-1.089132
F	-4.279417	-2.923161	0.904696
F	-5.246092	-1.055349	0.450880
O	1.038895	-2.165036	0.473273
O	3.138142	1.629048	-1.345436
O	0.729345	1.312512	-1.775363
O	0.184085	1.428579	1.427804
O	-0.214021	4.884668	0.626374
N	-2.455823	-0.811723	0.655441
C	3.384311	-1.851947	0.772192
C	4.396806	0.093982	-0.055513
C	4.123887	-0.612584	1.268744
C	4.244966	-2.314368	-0.427834
C	4.964797	-1.046105	-0.930148
C	2.002300	-1.453583	0.288046
C	3.095659	0.541161	-0.638366
C	1.934235	-0.187948	-0.450130
C	0.708477	0.341513	-1.009888
C	-0.621698	-0.285825	-0.758764
C	-1.261400	-0.281924	0.486163
C	-1.304130	-0.818434	-1.837321
C	-0.635409	0.331594	1.712638
C	-2.552580	-1.393737	-1.648800
C	-3.072655	-1.374231	-0.370368
C	-4.409828	-1.978072	-0.025222
C	-0.525475	2.604983	1.110960
C	0.488329	3.718251	0.943516
C	0.615641	5.992651	0.442926
H	3.268718	-2.633058	1.523195
H	5.072982	0.946868	0.014061
H	3.544668	-0.008397	1.969480
H	5.062386	-0.885464	1.756295
H	4.965105	-3.061824	-0.094139
H	3.643203	-2.789746	-1.202713
H	4.823370	-0.865429	-1.995717
H	6.040704	-1.112251	-0.762952
H	-0.859286	-0.803284	-2.823709
H	-1.441688	0.588077	2.410863
H	-0.011726	-0.419025	2.204336
H	-3.088539	-1.829475	-2.478910
H	-1.231197	2.859987	1.912810
H	-1.106320	2.492448	0.186570
H	1.065577	3.836675	1.872946
H	1.205297	3.452606	0.153000
H	1.195012	6.232706	1.344268
H	1.325637	5.849328	-0.381942
H	-0.015497	6.848131	0.205531
H	2.206691	1.762819	-1.713042

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	1.337570
F2	C25	1.332272
F3	C25	1.333202
O4	C15	1.211868
O5	H48	1.010262
O5	C16	1.298172
O6	C18	1.236619
O7	C22	1.398598
O7	C26	1.409891
O8	C27	1.398000
O8	C28	1.396287
N9	C20	1.317569
N9	C24	1.322566
C10	C12	1.526289
C10	H29	1.089725
C10	C15	1.517579
C10	C13	1.547457
C11	C12	1.525574
C11	H30	1.090628
C11	C16	1.494212
C11	C14	1.545121
C12	H31	1.091589
C12	H32	1.092222
C13	H33	1.090249
C13	H34	1.090202
C13	C14	1.542390
C14	H35	1.089992
C14	H36	1.090828
C15	C17	1.466754
C16	C17	1.384174
C17	C18	1.447805
C18	C19	1.491972
C19	C20	1.399670
C19	C21	1.382993
C20	C22	1.507485
C21	H37	1.082163
C21	C23	1.387495
C22	H38	1.096990
C22	H39	1.092784
C23	C24	1.380307
C23	H40	1.079908
C24	C25	1.507243
C26	C27	1.514992
C26	H41	1.098196
C26	H42	1.097516
C27	H44	1.099784
C27	H43	1.100491
C28	H47	1.089283
C28	H45	1.098050
C28	H46	1.097745

Total SCF energy

	Value	Units
Total Energy	-1466.63586748	Eh
Nuclear Repulsion	2834.48545620	Eh
Electronic Energy	-4301.12132368	Eh
One Electron Energy	-7647.21517350	Eh
Two Electron Energy	3346.09384982	Eh
Potential Energy	-2927.54950675	Eh
Kinetic Energy	1460.91363927	Eh
Virial Ratio	2.00391688
Dispersion correction	-0.026559698	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.34269	-44.63290	2.70979
y	25.36935	-24.93385	0.43550
z	3.78197	-4.14559	-0.36362
μ [Debye]			7.03709

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63586748	Eh
Final Single Point Energy	-1466.66242718
Nuclear Repulsion	2834.4854562	Eh
Dispersion correction	-0.026559698	Eh

Report data

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