bicyclopyrone_CONF539_gas

Title:	bicyclopyrone_CONF539_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377197
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_CONF539_gas
F	-5.105143	-2.526542	-1.174106
F	-4.409183	-2.819264	0.843061
F	-5.390575	-0.985299	0.300856
O	0.900802	-1.890132	0.684938
O	3.035798	1.566979	-1.679647
O	0.624137	1.225869	-2.051347
O	0.033458	1.640163	1.132836
O	1.150216	4.397010	1.531442
N	-2.636327	-0.631060	0.495133
C	3.226514	-1.490814	1.022122
C	4.265482	0.263525	-0.133577
C	3.956124	-0.178101	1.293520
C	4.127729	-2.174443	-0.031742
C	4.842047	-1.022472	-0.768463
C	1.863314	-1.203026	0.419852
C	2.977810	0.606319	-0.808568
C	1.811113	-0.081802	-0.523255
C	0.593080	0.357956	-1.169616
C	-0.740640	-0.250399	-0.885640
C	-1.439645	-0.107011	0.318537
C	-1.369571	-0.918152	-1.921920
C	-0.877609	0.643305	1.498144
C	-2.620070	-1.484276	-1.724539
C	-3.200978	-1.318780	-0.483020
C	-4.539279	-1.915199	-0.127267
C	-0.564849	2.843224	0.703755
C	0.498353	3.880339	0.407572
C	2.202236	3.623027	2.037670
H	3.080404	-2.111985	1.905722
H	4.948269	1.110740	-0.209725
H	3.358211	0.546713	1.849359
H	4.879414	-0.349919	1.851204
H	4.850301	-2.816711	0.472683
H	3.558599	-2.817166	-0.703876
H	4.700848	-1.052029	-1.848944
H	5.918115	-1.050164	-0.592844
H	-0.878876	-1.015941	-2.881504
H	-1.716152	1.041840	2.082138
H	-0.348196	-0.064696	2.140594
H	-3.110893	-2.024583	-2.520347
H	-1.249575	3.224707	1.473364
H	-1.156382	2.688654	-0.210125
H	1.215622	3.475632	-0.320870
H	-0.000669	4.723846	-0.077419
H	2.878363	3.280746	1.242157
H	2.776715	4.256000	2.714245
H	1.862929	2.743863	2.592328
H	2.105319	1.654024	-2.064047

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	1.337839
F2	C25	1.332590
F3	C25	1.331431
O4	C15	1.211947
O5	C16	1.298079
O5	H48	1.010510
O6	C18	1.237613
O7	C26	1.410474
O7	C22	1.399006
O8	C28	1.400736
O8	C27	1.398198
N9	C20	1.318280
N9	C24	1.322336
C10	C15	1.517849
C10	C12	1.526173
C10	H29	1.089931
C10	C13	1.546016
C11	C16	1.493727
C11	H30	1.090766
C11	C14	1.545735
C11	C12	1.525563
C12	H32	1.092244
C12	H31	1.091702
C13	H34	1.090305
C13	C14	1.542740
C13	H33	1.090442
C14	H35	1.090069
C14	H36	1.090656
C15	C17	1.466056
C16	C17	1.384231
C17	C18	1.447333
C18	C19	1.493167
C19	C20	1.399718
C19	C21	1.383952
C20	C22	1.506762
C21	H37	1.082195
C21	C23	1.386796
C22	H39	1.092834
C22	H38	1.096829
C23	C24	1.380657
C23	H40	1.079884
C24	C25	1.507755
C26	H41	1.098489
C26	C27	1.514507
C26	H42	1.099536
C27	H44	1.093500
C27	H43	1.099495
C28	H46	1.090154
C28	H47	1.093483
C28	H45	1.098701

Total SCF energy

	Value	Units
Total Energy	-1466.63442947	Eh
Nuclear Repulsion	2875.88147715	Eh
Electronic Energy	-4342.51590662	Eh
One Electron Energy	-7729.71967912	Eh
Two Electron Energy	3387.20377250	Eh
Potential Energy	-2927.55328557	Eh
Kinetic Energy	1460.91885609	Eh
Virial Ratio	2.00391231
Dispersion correction	-0.028824879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.62237	-47.26146	2.36091
y	20.51989	-20.53185	-0.01196
z	6.62662	-7.14790	-0.52128
μ [Debye]			6.14557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63442947	Eh
Final Single Point Energy	-1466.66325435
Nuclear Repulsion	2875.88147715	Eh
Dispersion correction	-0.028824879	Eh

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