bicyclopyrone_CONF847_octanol

Title:	bicyclopyrone_CONF847_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377051
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_CONF847_octanol
F	-4.803441	-1.963380	1.416079
F	-5.547898	-1.409689	-0.522734
F	-4.727179	-3.372953	-0.207877
O	0.755457	-1.739631	1.058601
O	2.960538	1.279492	-1.788556
O	0.607965	0.661154	-2.318019
O	-0.514456	2.061656	0.229243
O	1.772645	4.855243	0.513823
N	-2.770160	-0.556781	0.449773
C	3.018130	-1.133218	1.494432
C	4.075365	0.445759	0.122576
C	3.660483	0.246986	1.575218
C	4.034660	-1.939345	0.647988
C	4.774997	-0.894096	-0.207844
C	1.705687	-1.040977	0.749439
C	2.851188	0.552139	-0.719788
C	1.681231	-0.123212	-0.390830
C	0.526293	0.063002	-1.238794
C	-0.802501	-0.516061	-0.880480
C	-1.589887	-0.034546	0.170576
C	-1.305355	-1.537126	-1.666349
C	-1.132107	1.098797	1.041071
C	-2.538433	-2.091687	-1.359330
C	-3.217680	-1.567871	-0.277494
C	-4.577388	-2.083773	0.109820
C	0.333084	2.941931	0.931254
C	0.870405	3.949463	-0.073171
C	3.070680	4.341743	0.694279
H	2.833050	-1.594065	2.464703
H	4.716945	1.309614	-0.054107
H	2.988611	1.023017	1.947524
H	4.540832	0.227407	2.220199
H	4.726406	-2.453194	1.315461
H	3.551263	-2.708840	0.044891
H	4.760259	-1.123581	-1.273505
H	5.821967	-0.815259	0.085941
H	-0.734783	-1.921681	-2.501900
H	-1.992572	1.512201	1.579927
H	-0.437744	0.712974	1.801468
H	-2.937159	-2.899666	-1.956261
H	1.147470	2.379565	1.408458
H	-0.212152	3.465026	1.728083
H	1.331818	3.424369	-0.919653
H	0.041877	4.539860	-0.472555
H	3.114022	3.521017	1.418836
H	3.507384	3.990943	-0.248550
H	3.695530	5.150904	1.074486
H	2.091963	1.206214	-2.290180

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	1.331130
F2	C25	1.340300
F3	C25	1.336171
O4	C15	1.219277
O5	H48	1.005693
O5	C16	1.297407
O6	C18	1.236601
O7	C26	1.409265
O7	C22	1.402731
O8	C28	1.407530
O8	C27	1.406782
N9	C20	1.320502
N9	C24	1.323440
C10	C12	1.524502
C10	C13	1.549078
C10	C15	1.511962
C10	H29	1.089982
C11	C12	1.523748
C11	H30	1.090453
C11	C16	1.489800
C11	C14	1.547215
C12	H31	1.091901
C12	H32	1.091512
C13	H33	1.089988
C13	H34	1.090652
C13	C14	1.540485
C14	H35	1.090190
C14	H36	1.090262
C15	C17	1.463934
C16	C17	1.390364
C17	C18	1.444853
C18	C19	1.493116
C19	C20	1.398768
C19	C21	1.383122
C20	C22	1.500597
C21	H37	1.082396
C21	C23	1.386463
C22	H39	1.099638
C22	H38	1.096206
C23	C24	1.380626
C23	H40	1.080805
C24	C25	1.504983
C26	H42	1.098111
C26	H41	1.098728
C26	C27	1.520758
C27	H43	1.097797
C27	H44	1.092948
C28	H47	1.090750
C28	H45	1.095652
C28	H46	1.096676

Solvation input


CPCM Dielectric	-0.04014674Eh
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	-1466.65913285	Eh
Nuclear Repulsion	2860.31749762	Eh
Electronic Energy	-4326.97663046	Eh
One Electron Energy	-7698.51135684	Eh
Two Electron Energy	3371.53472637	Eh
Potential Energy	-2927.50843694	Eh
Kinetic Energy	1460.84930409	Eh
Virial Ratio	2.00397702
Dispersion correction	-0.029004174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.26876	-50.13363	4.13513
y	23.92051	-24.05874	-0.13823
z	6.30873	-6.20706	0.10167
μ [Debye]			10.51970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65913285	Eh
Final Single Point Energy	-1466.68813702
CPCM Dielectric	-0.04014674	Eh
Nuclear Repulsion	2860.31749762	Eh
Dispersion correction	-0.029004174	Eh

Report data

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