bicyclopyrone_CONF717_water

Title:	bicyclopyrone_CONF717_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376969
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_CONF717_water
F	-5.007892	-1.554790	1.230942
F	-5.495541	-1.497829	-0.860399
F	-4.680801	-3.292194	0.004954
O	0.662633	-1.415162	1.332541
O	3.076821	1.089842	-1.838061
O	0.705692	0.545044	-2.335150
O	-0.274612	2.085753	0.093959
O	2.345562	3.446650	0.212851
N	-2.841518	-0.354458	0.283005
C	2.990861	-1.012588	1.652498
C	4.143614	0.366784	0.145978
C	3.717640	0.327837	1.608301
C	3.943830	-1.954706	0.876802
C	4.757549	-1.038280	-0.056590
C	1.680381	-0.884540	0.911971
C	2.930694	0.460789	-0.712013
C	1.728824	-0.132229	-0.340000
C	0.592797	0.030748	-1.214113
C	-0.758346	-0.493234	-0.849187
C	-1.642717	0.145203	0.022466
C	-1.180389	-1.652144	-1.482015
C	-1.327645	1.426287	0.737683
C	-2.432361	-2.171413	-1.202697
C	-3.215220	-1.480472	-0.297922
C	-4.603922	-1.958095	0.029269
C	-0.084323	3.413930	0.536636
C	1.109423	4.006444	-0.175323
C	2.864524	3.998842	1.402050
H	2.787354	-1.370371	2.661412
H	4.835160	1.170809	-0.105617
H	3.091050	1.170163	1.903652
H	4.595387	0.315134	2.256256
H	4.597312	-2.462236	1.585577
H	3.404276	-2.731366	0.333997
H	4.736767	-1.360084	-1.097694
H	5.804051	-1.000468	0.245617
H	-0.528950	-2.164264	-2.178207
H	-2.235480	2.041684	0.754375
H	-1.079435	1.203723	1.785707
H	-2.768942	-3.079024	-1.683489
H	0.046203	3.447917	1.626153
H	-0.966308	4.023641	0.301989
H	1.006606	3.841729	-1.251341
H	1.102396	5.091321	-0.011907
H	2.225806	3.817297	2.272219
H	3.833050	3.536285	1.590815
H	3.012742	5.080997	1.310361
H	2.205454	1.016800	-2.334563

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	1.330363
F2	C25	1.341021
F3	C25	1.336533
O4	C15	1.222395
O5	H48	1.005550
O5	C16	1.298093
O6	C18	1.238535
O7	C26	1.412879
O7	C22	1.399341
O8	C27	1.411413
O8	C28	1.410118
N9	C24	1.320998
N9	C20	1.324638
C10	C12	1.525418
C10	C13	1.548367
C10	C15	1.510673
C10	H29	1.089647
C11	C12	1.523601
C11	H30	1.089951
C11	C16	1.488677
C11	C14	1.546659
C12	H31	1.090578
C12	H32	1.091076
C13	H33	1.089490
C13	H34	1.090393
C13	C14	1.540518
C14	H35	1.089902
C14	H36	1.089920
C15	C17	1.461421
C16	C17	1.390883
C17	C18	1.442634
C18	C19	1.494428
C19	C21	1.386241
C19	C20	1.396242
C20	C22	1.500661
C21	H37	1.082277
C21	C23	1.383869
C22	H39	1.099771
C22	H38	1.096885
C23	C24	1.381624
C23	H40	1.080836
C24	C25	1.504550
C26	C27	1.510956
C26	H42	1.097590
C26	H41	1.097834
C27	H44	1.097138
C27	H43	1.093397
C28	H47	1.096100
C28	H45	1.094584
C28	H46	1.089786

Solvation input


CPCM Dielectric	-0.04722720Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65492359	Eh
Nuclear Repulsion	2876.82891851	Eh
Electronic Energy	-4343.48384211	Eh
One Electron Energy	-7734.00911728	Eh
Two Electron Energy	3390.52527518	Eh
Potential Energy	-2927.51015497	Eh
Kinetic Energy	1460.85523138	Eh
Virial Ratio	2.00397007
Dispersion correction	-0.028145212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.44945	-48.09404	3.35541
y	26.01191	-24.69036	1.32155
z	8.97559	-8.35620	0.61939
μ [Debye]			9.30067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65492359	Eh
Final Single Point Energy	-1466.68306881
CPCM Dielectric	-0.0472272	Eh
Nuclear Repulsion	2876.82891851	Eh
Dispersion correction	-0.028145212	Eh

Report data

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