bicyclopyrone_CONF1437_gas

Title:	bicyclopyrone_CONF1437_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377233
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_CONF1437_gas
F	-4.846327	0.051725	-0.847467
F	-5.069542	-1.907767	0.019249
F	-5.219626	-0.154513	1.260547
O	3.533967	0.438850	2.021951
O	1.137648	-1.723454	-1.371649
O	1.234434	-0.298509	2.548454
O	0.461257	2.186686	1.092918
O	0.049071	1.267392	-1.635800
N	-2.561554	0.412926	0.890754
C	4.389268	0.370026	-0.183185
C	3.146668	-0.584501	-1.917746
C	3.748096	0.753853	-1.515218
C	5.123732	-0.950455	-0.519725
C	4.319751	-1.561821	-1.685874
C	3.291297	0.099899	0.794053
C	2.005134	-0.965629	-0.990594
C	2.098938	-0.474766	0.385368
C	1.018198	-0.494779	1.349268
C	-0.416250	-0.618294	0.950634
C	-1.267259	0.479922	1.140065
C	-0.972514	-1.808283	0.522797
C	-0.760936	1.804205	1.663983
C	-2.338733	-1.878962	0.287977
C	-3.082915	-0.734408	0.485103
C	-4.566538	-0.687134	0.231046
C	0.372005	3.016641	-0.035730
C	-0.460452	2.486815	-1.184234
C	-0.791766	0.654674	-2.577230
H	5.057612	1.123889	0.234061
H	2.774774	-0.621007	-2.941770
H	3.005943	1.548367	-1.430961
H	4.509722	1.073103	-2.230391
H	6.146684	-0.723380	-0.821396
H	5.193130	-1.613409	0.342769
H	3.978450	-2.576923	-1.483848
H	4.930313	-1.611817	-2.588425
H	-0.358144	-2.683418	0.378168
H	-1.549902	2.551766	1.521134
H	-0.597654	1.716159	2.741300
H	-2.789555	-2.803365	-0.041198
H	1.400482	3.178978	-0.366352
H	-0.038071	4.000412	0.236046
H	-1.513742	2.384791	-0.881239
H	-0.447936	3.250293	-1.979068
H	-0.355966	-0.304598	-2.844137
H	-1.794666	0.476842	-2.169629
H	-0.900378	1.261308	-3.485708
H	2.712612	0.195131	2.551726

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	1.336931
F2	C25	1.337092
F3	C25	1.330444
O4	H48	1.007316
O4	C15	1.296731
O5	C16	1.213274
O6	C18	1.234231
O7	C26	1.403794
O7	C22	1.402199
O8	C27	1.396609
O8	C28	1.403111
N9	C24	1.323913
N9	C20	1.319789
C10	H29	1.090453
C10	C12	1.527330
C10	C15	1.494491
C10	C13	1.548020
C11	H30	1.090075
C11	C14	1.544358
C11	C16	1.519200
C11	C12	1.521491
C12	H32	1.092459
C12	H31	1.090478
C13	H33	1.090412
C13	H34	1.090055
C13	C14	1.542743
C14	H35	1.089832
C14	H36	1.090818
C15	C17	1.385274
C16	C17	1.463905
C17	C18	1.448276
C18	C19	1.493923
C19	C21	1.381502
C19	C20	1.402205
C20	C22	1.511482
C21	H37	1.078995
C21	C23	1.388053
C22	H39	1.093172
C22	H38	1.096230
C23	H40	1.079869
C23	C24	1.379373
C24	C25	1.505960
C26	H41	1.092442
C26	H42	1.099923
C26	C27	1.514187
C27	H43	1.100743
C27	H44	1.102187
C28	H46	1.097074
C28	H47	1.097786
C28	H45	1.086906

Total SCF energy

	Value	Units
Total Energy	-1466.63270102	Eh
Nuclear Repulsion	2959.20874800	Eh
Electronic Energy	-4425.84144902	Eh
One Electron Energy	-7897.14598612	Eh
Two Electron Energy	3471.30453709	Eh
Potential Energy	-2927.55996388	Eh
Kinetic Energy	1460.92726286	Eh
Virial Ratio	2.00390535
Dispersion correction	-0.031282670	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.16500	-40.31574	1.84927
y	11.33810	-10.87571	0.46239
z	-15.24225	14.30296	-0.93928
μ [Debye]			5.40145

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63270102	Eh
Final Single Point Energy	-1466.66398369
Nuclear Repulsion	2959.208748	Eh
Dispersion correction	-0.031282670	Eh

Report data

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