bicyclopyrone_CONF621_gas

Title:	bicyclopyrone_CONF621_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377189
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_CONF621_gas
F	-4.349700	-3.011517	-0.912980
F	-5.105318	-2.650347	1.070664
F	-5.304567	-1.140036	-0.452344
O	1.016816	-2.159975	-0.538670
O	3.044779	1.348164	1.845698
O	0.613315	1.067104	2.053642
O	0.244402	1.250919	-1.275524
O	0.253712	4.715785	-0.409099
N	-2.521757	-0.894014	-0.575723
C	3.328518	-1.681603	-0.878626
C	4.348862	-0.000939	0.403356
C	4.408080	-1.509514	0.187203
C	3.629664	-0.530734	-1.869564
C	4.368511	0.541767	-1.043540
C	1.963983	-1.457974	-0.258831
C	3.032734	0.349429	1.017006
C	1.874406	-0.325855	0.669273
C	0.625306	0.156575	1.214773
C	-0.699889	-0.444380	0.879984
C	-1.324810	-0.379534	-0.370992
C	-1.403069	-1.021836	1.923835
C	-0.697285	0.263709	-1.581316
C	-2.651537	-1.579508	1.697038
C	-3.155601	-1.497173	0.414669
C	-4.490870	-2.079192	0.028273
C	-0.320567	2.496956	-0.933797
C	0.816640	3.477002	-0.728358
C	1.206773	5.712198	-0.186804
H	3.331838	-2.659803	-1.358569
H	5.155724	0.401650	1.016540
H	4.224320	-2.087542	1.094710
H	5.387966	-1.799435	-0.198640
H	4.259259	-0.900986	-2.678864
H	2.722301	-0.139540	-2.330589
H	3.912708	1.528680	-1.125798
H	5.405767	0.644240	-1.365464
H	-0.971431	-1.053200	2.915570
H	-0.183970	-0.511025	-2.155981
H	-1.505665	0.648712	-2.215186
H	-3.199659	-2.048874	2.500261
H	-0.923508	2.432941	-0.018952
H	-0.979095	2.855456	-1.736143
H	1.479148	3.119093	0.074194
H	1.424831	3.535115	-1.644333
H	0.678097	6.632480	0.057725
H	1.877329	5.468088	0.647283
H	1.828633	5.898466	-1.072408
H	2.085604	1.475458	2.144501

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	1.332335
F2	C25	1.338037
F3	C25	1.332332
O4	C15	1.211710
O5	C16	1.297824
O5	H48	1.012672
O6	C18	1.238107
O7	C22	1.398165
O7	C26	1.410169
O8	C27	1.397640
O8	C28	1.396631
N9	C20	1.318820
N9	C24	1.321528
C10	C15	1.515293
C10	H29	1.089602
C10	C13	1.548272
C10	C12	1.526781
C11	C16	1.493826
C11	C12	1.525132
C11	H30	1.090458
C11	C14	1.545453
C12	H32	1.092294
C12	H31	1.091537
C13	H33	1.090157
C13	H34	1.090360
C13	C14	1.542229
C14	H35	1.090193
C14	H36	1.090888
C15	C17	1.466661
C16	C17	1.385154
C17	C18	1.445877
C18	C19	1.493108
C19	C20	1.399883
C19	C21	1.384754
C20	C22	1.507459
C21	C23	1.386040
C21	H37	1.082051
C22	H39	1.097040
C22	H38	1.092678
C23	H40	1.079773
C23	C24	1.380337
C24	C25	1.506981
C26	C27	1.515234
C26	H42	1.098153
C26	H41	1.097532
C27	H44	1.101038
C27	H43	1.100502
C28	H46	1.097696
C28	H47	1.098044
C28	H45	1.089133

Total SCF energy

	Value	Units
Total Energy	-1466.63570365	Eh
Nuclear Repulsion	2856.83254773	Eh
Electronic Energy	-4323.46825139	Eh
One Electron Energy	-7691.80178097	Eh
Two Electron Energy	3368.33352959	Eh
Potential Energy	-2927.54755128	Eh
Kinetic Energy	1460.91184762	Eh
Virial Ratio	2.00391800
Dispersion correction	-0.027723120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.25310	-45.62620	2.62690
y	28.89068	-28.28711	0.60357
z	-7.20384	7.43541	0.23157
μ [Debye]			6.87626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63570365	Eh
Final Single Point Energy	-1466.66342677
Nuclear Repulsion	2856.83254773	Eh
Dispersion correction	-0.027723120	Eh

Report data

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