bicyclopyrone_CONF223_octanol

Title:	bicyclopyrone_CONF223_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/297572
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF223_octanol
F	4.379198	2.209028	1.260609
F	5.189606	0.937326	-0.268769
F	4.744016	2.998361	-0.708252
O	-0.806232	1.252343	1.385711
O	-3.475400	-0.577205	-2.025547
O	-1.114965	-0.175837	-2.524047
O	0.077357	-2.067780	-0.525496
O	0.442860	-4.116140	1.620656
N	2.537324	0.351623	0.030258
C	-3.132524	0.914371	1.760331
C	-4.473136	-0.027248	0.068814
C	-3.991742	-0.316179	1.487616
C	-4.012206	2.075500	1.242703
C	-4.902233	1.456356	0.147366
C	-1.865859	0.847149	0.940073
C	-3.313539	-0.138654	-0.875162
C	-2.016210	0.309713	-0.414860
C	-0.953024	0.220453	-1.302855
C	0.425772	0.667530	-1.000186
C	1.320403	-0.083782	-0.229599
C	0.852117	1.872923	-1.525126
C	0.943507	-1.410262	0.362904
C	2.132664	2.326665	-1.242819
C	2.924419	1.524690	-0.448509
C	4.317040	1.921624	-0.044671
C	-0.895536	-2.912758	0.045379
C	-0.362372	-4.259495	0.477115
C	1.098142	-5.304656	1.982250
H	-2.859345	1.038696	2.808347
H	-5.277682	-0.676710	-0.276380
H	-3.446293	-1.258067	1.579622
H	-4.838153	-0.352955	2.176196
H	-4.617030	2.457991	2.065145
H	-3.416791	2.912960	0.876853
H	-4.810823	1.967250	-0.811730
H	-5.954661	1.500532	0.428247
H	0.189190	2.473712	-2.134382
H	1.857688	-1.981611	0.548987
H	0.468105	-1.236813	1.337555
H	2.475255	3.271942	-1.637705
H	-1.646625	-3.080198	-0.730252
H	-1.398820	-2.418864	0.887630
H	-1.218273	-4.920507	0.680391
H	0.201159	-4.714615	-0.350102
H	1.678934	-5.107412	2.883178
H	0.394521	-6.117333	2.198949
H	1.783611	-5.652309	1.200041
H	-2.099931	-0.433313	-2.618173

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	1.337991
F2	C25	1.334329
F3	C25	1.334920
O4	C15	1.218846
O5	C16	1.241737
O6	C18	1.294056
O6	H48	1.022405
O7	C26	1.409399
O7	C22	1.404208
O8	C27	1.405929
O8	C28	1.404534
N9	C24	1.324819
N9	C20	1.318332
C10	C13	1.545962
C10	C12	1.525412
C10	C15	1.510557
C10	H29	1.090147
C11	C14	1.546407
C11	C12	1.525851
C11	C16	1.499389
C11	H30	1.090071
C12	H31	1.092306
C12	H32	1.091745
C13	C14	1.541185
C13	H34	1.090736
C13	H33	1.090194
C14	H35	1.090520
C14	H36	1.090161
C15	C17	1.465362
C16	C17	1.447748
C17	C18	1.388116
C18	C19	1.480731
C19	C20	1.399514
C19	C21	1.382138
C20	C22	1.500886
C21	C23	1.387581
C21	H37	1.082411
C22	H39	1.098197
C22	H38	1.093981
C23	C24	1.378756
C23	H40	1.080209
C24	C25	1.503341
C26	C27	1.511410
C26	H42	1.098459
C26	H41	1.092600
C27	H43	1.100375
C27	H44	1.099541
C28	H47	1.096623
C28	H46	1.096579
C28	H45	1.089906

Solvation input


CPCM Dielectric	-0.03668586Eh
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	-1466.65993014	Eh
Nuclear Repulsion	2839.17228274	Eh
Electronic Energy	-4305.83221288	Eh
One Electron Energy	-7657.38115729	Eh
Two Electron Energy	3351.54894441	Eh
Potential Energy	-2927.53199221	Eh
Kinetic Energy	1460.87206207	Eh
Virial Ratio	2.00396193
Dispersion correction	-0.026859742	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.06978	40.82916	-3.24062
y	-26.90013	26.26271	-0.63742
z	10.08798	-10.03526	0.05271
μ [Debye]			8.39590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65993014	Eh
CPCM Dielectric	-0.03668586	Eh
Nuclear Repulsion	2839.17228274	Eh
Dispersion correction	-0.026859742	Eh

Report data

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