bicyclopyrone_CONF675_octanol

Title:	bicyclopyrone_CONF675_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/297484
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF675_octanol
F	-5.483920	-1.092938	0.912589
F	-4.697798	-1.825810	-0.948449
F	-4.682293	-3.084847	0.796911
O	0.629344	-1.681007	-0.730351
O	3.309770	0.961979	2.093732
O	0.864222	0.873521	2.540016
O	0.170118	1.791804	-0.337278
O	1.781065	3.113289	-2.319480
N	-2.678060	-0.343748	-0.036056
C	2.957165	-1.459394	-1.174821
C	4.292510	-0.188563	0.274981
C	4.141241	-1.618890	-0.228587
C	3.314743	-0.178478	-1.965896
C	4.231230	0.635634	-1.033092
C	1.696147	-1.200507	-0.385896
C	3.098864	0.158553	1.096332
C	1.835744	-0.315880	0.770558
C	0.709323	0.156602	1.544246
C	-0.677675	-0.310961	1.242649
C	-1.476264	0.156948	0.196704
C	-1.205967	-1.274147	2.087006
C	-1.047874	1.242099	-0.751466
C	-2.464351	-1.796856	1.838188
C	-3.144205	-1.306005	0.740440
C	-4.506027	-1.830723	0.369956
C	0.301160	3.191028	-0.457165
C	0.565608	3.655061	-1.869804
C	2.072381	3.451343	-3.650192
H	2.793008	-2.317741	-1.826029
H	5.200887	-0.004667	0.848501
H	3.973822	-2.345331	0.568153
H	5.034638	-1.922396	-0.777229
H	3.839481	-0.457570	-2.879601
H	2.428638	0.379414	-2.269342
H	3.875355	1.653527	-0.872130
H	5.239906	0.710688	-1.440016
H	-0.627313	-1.645930	2.923155
H	-0.969999	0.819685	-1.761336
H	-1.845685	1.994978	-0.788247
H	-2.874192	-2.563340	2.480477
H	1.134669	3.477046	0.189955
H	-0.593721	3.704807	-0.083348
H	-0.263718	3.368999	-2.534099
H	0.596983	4.754881	-1.865657
H	3.027936	2.996781	-3.911803
H	1.312338	3.079100	-4.347571
H	2.158385	4.535470	-3.793641
H	2.419860	1.134856	2.530540

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	1.339796
F2	C25	1.332288
F3	C25	1.336483
O4	C15	1.219671
O5	C16	1.297991
O5	H48	1.006294
O6	C18	1.236739
O7	C26	1.410451
O7	C22	1.399011
O8	C27	1.404657
O8	C28	1.403545
N9	C20	1.322568
N9	C24	1.321429
C10	C13	1.547387
C10	C12	1.524085
C10	C15	1.509832
C10	H29	1.089853
C11	C14	1.547291
C11	C12	1.523909
C11	C16	1.489932
C11	H30	1.089904
C12	H32	1.091459
C12	H31	1.091119
C13	C14	1.540406
C13	H34	1.090186
C13	H33	1.090000
C14	H35	1.090258
C14	H36	1.090251
C15	C17	1.462682
C16	C17	1.388052
C17	C18	1.445910
C18	C19	1.494436
C19	C20	1.396669
C19	C21	1.385553
C20	C22	1.503362
C21	C23	1.385159
C21	H37	1.082686
C22	H39	1.097580
C22	H38	1.097422
C23	C24	1.381371
C23	H40	1.080742
C24	C25	1.505705
C26	C27	1.510235
C26	H42	1.097506
C26	H41	1.093301
C27	H43	1.100409
C27	H44	1.100275
C28	H47	1.096953
C28	H46	1.096616
C28	H45	1.090024

Solvation input


CPCM Dielectric	-0.03624595Eh
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	-1466.65994047	Eh
Nuclear Repulsion	2869.16803935	Eh
Electronic Energy	-4335.82797981	Eh
One Electron Energy	-7718.45099486	Eh
Two Electron Energy	3382.62301505	Eh
Potential Energy	-2927.52734561	Eh
Kinetic Energy	1460.86740514	Eh
Virial Ratio	2.00396513
Dispersion correction	-0.027578513	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.46909	-44.61043	2.85866
y	25.76447	-24.46938	1.29509
z	-18.99726	18.49247	-0.50479
μ [Debye]			8.07956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65994047	Eh
CPCM Dielectric	-0.03624595	Eh
Nuclear Repulsion	2869.16803935	Eh
Dispersion correction	-0.027578513	Eh

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