bicyclopyrone_CONF1471_gas

Title:	bicyclopyrone_CONF1471_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377227
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_CONF1471_gas
F	-4.691311	0.318836	-0.039574
F	-5.001175	-1.340548	-1.378761
F	-5.071224	-1.643091	0.753325
O	3.854495	-1.997214	0.759285
O	0.612097	0.589917	-1.431762
O	1.565485	-2.954582	0.441019
O	0.200700	1.107940	1.687337
O	0.602525	3.740375	0.327990
N	-2.298621	-0.687245	0.777300
C	4.362950	0.233970	0.138146
C	2.767091	1.528752	-0.994510
C	3.597362	1.546818	0.283533
C	4.874584	0.301587	-1.319398
C	3.791310	1.100251	-2.073082
C	3.392705	-0.893692	0.252519
C	1.687383	0.471778	-0.887604
C	2.084708	-0.755337	-0.178502
C	1.173845	-1.846138	0.063929
C	-0.294782	-1.633691	-0.070030
C	-0.989567	-0.854991	0.859405
C	-1.007305	-2.279787	-1.062588
C	-0.298745	-0.161542	2.011467
C	-2.374315	-2.081772	-1.152509
C	-2.964302	-1.259346	-0.210157
C	-4.443331	-0.976190	-0.218459
C	-0.797062	2.086284	1.507909
C	-0.164207	3.462252	1.464963
C	-0.153197	3.957840	-0.834198
H	5.169857	0.090441	0.857961
H	2.297265	2.482076	-1.221027
H	2.987218	1.606634	1.185165
H	4.289266	2.391607	0.286403
H	5.830035	0.827641	-1.329383
H	5.056780	-0.685105	-1.745929
H	3.328641	0.524892	-2.875515
H	4.220778	1.987770	-2.538579
H	-0.500043	-2.915797	-1.775666
H	-1.018579	-0.101872	2.838251
H	0.553289	-0.748577	2.360571
H	-2.949723	-2.556538	-1.933415
H	-1.504101	2.068696	2.350216
H	-1.389078	1.896974	0.605168
H	-0.974985	4.199080	1.576768
H	0.496808	3.578695	2.327442
H	0.526029	4.324918	-1.603471
H	-0.626503	3.048542	-1.214870
H	-0.930048	4.717945	-0.677277
H	3.108091	-2.666664	0.727238

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	1.330634
F2	C25	1.338001
F3	C25	1.335429
O4	C15	1.299162
O4	H48	1.003150
O5	C16	1.210911
O6	C18	1.234596
O7	C26	1.408858
O7	C22	1.402173
O8	C27	1.399263
O8	C28	1.403242
N9	C24	1.321175
N9	C20	1.322309
C10	C15	1.492005
C10	C13	1.546213
C10	H29	1.090795
C10	C12	1.526706
C11	C16	1.514725
C11	H30	1.086680
C11	C12	1.524162
C11	C14	1.547887
C12	H31	1.090318
C12	H32	1.091974
C13	H34	1.090268
C13	C14	1.542526
C13	H33	1.090742
C14	H36	1.090330
C14	H35	1.090412
C15	C17	1.384116
C16	C17	1.471905
C17	C18	1.441628
C18	C19	1.489948
C19	C20	1.397480
C19	C21	1.382136
C20	C22	1.511739
C21	C23	1.384201
C21	H37	1.081806
C22	H38	1.097858
C22	H39	1.091992
C23	C24	1.382930
C23	H40	1.079959
C24	C25	1.505913
C26	C27	1.515136
C26	H41	1.099861
C26	H42	1.096021
C27	H44	1.092872
C27	H43	1.101261
C28	H45	1.089897
C28	H47	1.098126
C28	H46	1.093505

Total SCF energy

	Value	Units
Total Energy	-1466.63367731	Eh
Nuclear Repulsion	2906.98163874	Eh
Electronic Energy	-4373.61531605	Eh
One Electron Energy	-7792.58896977	Eh
Two Electron Energy	3418.97365372	Eh
Potential Energy	-2927.56419123	Eh
Kinetic Energy	1460.93051391	Eh
Virial Ratio	2.00390379
Dispersion correction	-0.029156357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	40.17120	-38.53699	1.63421
y	25.24948	-24.83727	0.41221
z	-0.87786	0.53783	-0.34003
μ [Debye]			4.37026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63367731	Eh
Final Single Point Energy	-1466.66283367
Nuclear Repulsion	2906.98163874	Eh
Dispersion correction	-0.029156357	Eh

Report data

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