bicyclopyrone_CONF1436_octanol

Title:	bicyclopyrone_CONF1436_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377134
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_CONF1436_octanol
F	-4.483125	-2.492695	-1.103529
F	-4.947941	-2.764717	0.980789
F	-5.400872	-0.900027	0.003358
O	3.124140	1.549037	1.463899
O	0.893910	-2.033815	-0.609498
O	0.720530	1.174457	2.007373
O	0.003832	1.769703	-1.027309
O	0.996622	4.570346	-1.252939
N	-2.593584	-0.597918	-0.507570
C	4.276912	0.192627	-0.093509
C	3.193995	-1.632866	-1.090723
C	3.899092	-0.335297	-1.472947
C	4.892578	-1.052948	0.587334
C	4.147916	-2.248528	-0.038218
C	3.028272	0.555832	0.633898
C	1.867595	-1.320110	-0.436351
C	1.848501	-0.151603	0.443068
C	0.662839	0.301269	1.132815
C	-0.680311	-0.294671	0.865246
C	-1.394299	-0.079893	-0.319570
C	-1.281938	-1.031318	1.869731
C	-0.832144	0.730969	-1.457938
C	-2.536298	-1.587960	1.659220
C	-3.137221	-1.346020	0.441389
C	-4.497046	-1.883737	0.084721
C	-0.691741	2.915778	-0.579253
C	0.281495	4.001318	-0.182844
C	2.173518	3.893130	-1.626375
H	4.956520	1.045352	-0.104295
H	3.016318	-2.304963	-1.930387
H	3.272552	0.352755	-2.044145
H	4.796537	-0.539367	-2.059948
H	5.956579	-1.084609	0.350796
H	4.809950	-1.018843	1.673893
H	3.614929	-2.846320	0.702182
H	4.845651	-2.919652	-0.539557
H	-0.769477	-1.199294	2.808342
H	-0.234154	0.076842	-2.099697
H	-1.664163	1.099668	-2.069997
H	-3.007009	-2.179941	2.431090
H	-1.318248	2.687304	0.293893
H	-1.362334	3.282865	-1.367382
H	-0.306339	4.805486	0.268792
H	0.965249	3.632701	0.593348
H	2.757610	3.571665	-0.755465
H	1.986423	3.015487	-2.252105
H	2.788015	4.588701	-2.200684
H	2.234888	1.645514	1.921113

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	1.335276
F2	C25	1.335054
F3	C25	1.338360
O4	H48	1.004550
O4	C15	1.297902
O5	C16	1.219597
O6	C18	1.237189
O7	C26	1.413529
O7	C22	1.401166
O8	C28	1.408247
O8	C27	1.407232
N9	C20	1.319840
N9	C24	1.325036
C10	H29	1.090469
C10	C15	1.490014
C10	C13	1.547271
C10	C12	1.524566
C11	C16	1.511739
C11	C12	1.525432
C11	H30	1.090101
C11	C14	1.548151
C12	H32	1.091615
C12	H31	1.091895
C13	H34	1.090230
C13	H33	1.090436
C13	C14	1.541184
C14	H35	1.090698
C14	H36	1.090221
C15	C17	1.388791
C16	C17	1.462584
C17	C18	1.444520
C18	C19	1.493583
C19	C20	1.399892
C19	C21	1.383327
C20	C22	1.506452
C21	C23	1.388375
C21	H37	1.082508
C22	H38	1.094225
C22	H39	1.096727
C23	H40	1.080645
C23	C24	1.379404
C24	C25	1.505150
C26	C27	1.510869
C26	H41	1.098679
C26	H42	1.097996
C27	H44	1.098122
C27	H43	1.093714
C28	H45	1.096808
C28	H47	1.091447
C28	H46	1.093983

Solvation input


CPCM Dielectric	-0.03575180Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66119301	Eh
Nuclear Repulsion	2870.88900345	Eh
Electronic Energy	-4337.55019646	Eh
One Electron Energy	-7720.29919747	Eh
Two Electron Energy	3382.74900101	Eh
Potential Energy	-2927.50037209	Eh
Kinetic Energy	1460.83917908	Eh
Virial Ratio	2.00398539
Dispersion correction	-0.028636100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.07803	-45.78327	3.29476
y	20.60774	-20.62907	-0.02133
z	-5.81046	6.63951	0.82905
μ [Debye]			8.63585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66119301	Eh
Final Single Point Energy	-1466.68982911
CPCM Dielectric	-0.0357518	Eh
Nuclear Repulsion	2870.88900345	Eh
Dispersion correction	-0.028636100	Eh

Report data

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