bicyclopyrone_CONF540_octanol

Title:	bicyclopyrone_CONF540_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/297529
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF540_octanol
F	-5.059460	-2.683873	1.006015
F	-5.536092	-0.781925	0.123442
F	-4.688674	-2.340391	-1.087663
O	0.917424	-2.092299	-0.410699
O	3.002725	1.494815	1.797506
O	0.537411	1.313170	1.933435
O	0.205967	1.307504	-1.425830
O	1.739278	3.417684	-0.354341
N	-2.622106	-0.712304	-0.576834
C	3.246572	-1.696992	-0.738999
C	4.288509	0.043231	0.443895
C	4.314233	-1.476576	0.329280
C	3.595416	-0.627768	-1.802757
C	4.320852	0.495215	-1.035689
C	1.883933	-1.391468	-0.162314
C	2.977490	0.462184	1.015073
C	1.800921	-0.199924	0.680862
C	0.554713	0.343787	1.162640
C	-0.777471	-0.258296	0.848010
C	-1.406543	-0.221198	-0.401560
C	-1.477152	-0.800321	1.915008
C	-0.763404	0.324093	-1.650427
C	-2.740074	-1.335486	1.717272
C	-3.259078	-1.267477	0.440299
C	-4.638711	-1.777177	0.118656
C	-0.313405	2.611740	-1.262116
C	0.806537	3.610404	-1.387024
C	2.815155	4.318166	-0.426595
H	3.236664	-2.706854	-1.148908
H	5.102240	0.465729	1.033586
H	4.106224	-1.988009	1.271019
H	5.290604	-1.812152	-0.025543
H	4.250289	-1.070512	-2.553284
H	2.711492	-0.266176	-2.330193
H	3.859937	1.472798	-1.180861
H	5.360629	0.583093	-1.351404
H	-1.032218	-0.829019	2.901546
H	-0.272224	-0.503168	-2.170449
H	-1.558071	0.682163	-2.315642
H	-3.284325	-1.775007	2.540823
H	-0.822379	2.723011	-0.295975
H	-1.050905	2.835004	-2.043089
H	1.285270	3.510189	-2.371989
H	0.369336	4.618082	-1.346684
H	3.356029	4.243178	-1.377761
H	2.489379	5.359295	-0.308425
H	3.508975	4.083320	0.380197
H	2.049775	1.688598	2.063787

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	1.336613
F2	C25	1.340090
F3	C25	1.332258
O4	C15	1.219426
O5	C16	1.295826
O5	H48	1.008252
O6	C18	1.238599
O7	C26	1.413358
O7	C22	1.399007
O8	C28	1.404849
O8	C27	1.404842
N9	C20	1.322686
N9	C24	1.322312
C10	C13	1.548068
C10	C12	1.526337
C10	C15	1.510859
C10	H29	1.089929
C11	C14	1.547419
C11	C12	1.524340
C11	C16	1.490147
C11	H30	1.090137
C12	H32	1.091701
C12	H31	1.091652
C13	C14	1.541344
C13	H34	1.090990
C13	H33	1.090033
C14	H35	1.090498
C14	H36	1.090199
C15	C17	1.462058
C16	C17	1.390827
C17	C18	1.442486
C18	C19	1.495396
C19	C20	1.399476
C19	C21	1.386301
C20	C22	1.506864
C21	C23	1.385811
C21	H37	1.082611
C22	H39	1.096458
C22	H38	1.093637
C23	C24	1.380091
C23	H40	1.080567
C24	C25	1.505535
C26	C27	1.505723
C26	H41	1.097663
C26	H42	1.097120
C27	H43	1.099720
C27	H44	1.099176
C28	H46	1.097289
C28	H45	1.096761
C28	H47	1.089703

Solvation input


CPCM Dielectric	-0.03560638Eh
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	-1466.66376393	Eh
Nuclear Repulsion	2893.91206355	Eh
Electronic Energy	-4360.57582748	Eh
One Electron Energy	-7767.98537671	Eh
Two Electron Energy	3407.40954923	Eh
Potential Energy	-2927.50345942	Eh
Kinetic Energy	1460.83969548	Eh
Virial Ratio	2.00398680
Dispersion correction	-0.028908685	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.88969	-47.76737	3.12232
y	25.36615	-24.00866	1.35750
z	-10.16337	10.12335	-0.04002
μ [Debye]			8.65453

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66376393	Eh
CPCM Dielectric	-0.03560638	Eh
Nuclear Repulsion	2893.91206355	Eh
Dispersion correction	-0.028908685	Eh

Report data

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