bicyclopyrone_CONF818_gas

Title:	bicyclopyrone_CONF818_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377167
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_CONF818_gas
F	-5.502638	-1.320514	-0.848788
F	-4.679084	-3.278046	-0.487501
F	-4.904334	-1.884290	1.138988
O	0.696207	-1.413123	1.210687
O	2.990404	1.401794	-1.782482
O	0.527990	1.235416	-1.991196
O	-0.378496	1.943372	0.865643
O	2.102260	3.381637	0.425162
N	-3.004183	-0.230623	0.076588
C	3.072269	-1.273537	1.307404
C	4.196570	0.187564	-0.145199
C	3.940049	-0.019159	1.344803
C	3.823754	-2.184551	0.310231
C	4.607984	-1.226505	-0.611238
C	1.703358	-0.925639	0.749715
C	2.905445	0.561694	-0.799050
C	1.709196	0.000358	-0.389655
C	0.505033	0.406028	-1.079131
C	-0.795147	-0.269941	-0.793073
C	-1.835288	0.353359	-0.105031
C	-1.021292	-1.532576	-1.309793
C	-1.699723	1.734776	0.461820
C	-2.250610	-2.142467	-1.124559
C	-3.205976	-1.439889	-0.414458
C	-4.582312	-1.987818	-0.147929
C	-0.130679	3.267195	1.246181
C	1.325340	3.456332	1.585595
C	3.424629	3.785068	0.627006
H	2.932591	-1.746332	2.279189
H	4.951090	0.940656	-0.374985
H	3.449736	0.831535	1.821850
H	4.878071	-0.205046	1.873127
H	4.504379	-2.839394	0.855236
H	3.144438	-2.836010	-0.240517
H	4.407605	-1.390061	-1.670061
H	5.683732	-1.344109	-0.473835
H	-0.237001	-2.047353	-1.850438
H	-1.995022	2.465506	-0.307360
H	-2.407412	1.841342	1.293452
H	-2.441068	-3.130802	-1.516096
H	-0.726332	3.533092	2.131839
H	-0.411334	3.967963	0.446769
H	1.426347	4.442264	2.064464
H	1.637461	2.707781	2.329648
H	3.947453	3.704671	-0.324516
H	3.491198	4.825588	0.971956
H	3.948152	3.159901	1.363376
H	2.043881	1.573225	-2.091123

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	1.335477
F2	C25	1.337670
F3	C25	1.330628
O4	C15	1.210161
O5	H48	1.010225
O5	C16	1.296196
O6	C18	1.232994
O7	C26	1.399546
O7	C22	1.397221
O8	C28	1.397196
O8	C27	1.398495
N9	C20	1.319218
N9	C24	1.320671
C10	C15	1.518541
C10	C12	1.525747
C10	H29	1.089684
C10	C13	1.545649
C11	H30	1.090527
C11	C16	1.494824
C11	C14	1.544683
C11	C12	1.525989
C12	H32	1.092504
C12	H31	1.091632
C13	H34	1.090501
C13	C14	1.543364
C13	H33	1.090459
C14	H35	1.089958
C14	H36	1.090846
C15	C17	1.468220
C16	C17	1.383371
C17	C18	1.445667
C18	C19	1.493061
C19	C20	1.394202
C19	C21	1.382891
C20	C22	1.499337
C21	H37	1.082776
C21	C23	1.384739
C22	H38	1.101275
C22	H39	1.097174
C23	H40	1.079991
C23	C24	1.382239
C24	C25	1.505179
C26	C27	1.506972
C26	H41	1.099952
C26	H42	1.099501
C27	H44	1.100619
C27	H43	1.100718
C28	H46	1.098228
C28	H47	1.098704
C28	H45	1.088670

Total SCF energy

	Value	Units
Total Energy	-1466.63400330	Eh
Nuclear Repulsion	2884.97421221	Eh
Electronic Energy	-4351.60821551	Eh
One Electron Energy	-7748.76440873	Eh
Two Electron Energy	3397.15619322	Eh
Potential Energy	-2927.58453423	Eh
Kinetic Energy	1460.95053093	Eh
Virial Ratio	2.00389026
Dispersion correction	-0.028530675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.77196	-50.90991	2.86206
y	23.17428	-22.46782	0.70646
z	8.44940	-8.18988	0.25952
μ [Debye]			7.52209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6340033	Eh
Final Single Point Energy	-1466.66253398
Nuclear Repulsion	2884.97421221	Eh
Dispersion correction	-0.028530675	Eh

Report data

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