bicyclopyrone_CONF835_octanol

Title:	bicyclopyrone_CONF835_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377054
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_CONF835_octanol
F	-5.506943	-1.045193	0.376354
F	-4.657851	-2.558108	-0.890307
F	-4.991131	-2.963030	1.199035
O	0.786949	-1.977607	-0.618462
O	3.023195	1.377423	1.803180
O	0.597923	1.060752	2.207561
O	-0.338988	1.822827	-0.580279
O	1.592572	4.748986	-1.469283
N	-2.738567	-0.675625	-0.273957
C	3.104786	-1.584420	-1.009300
C	4.214997	0.070225	0.231820
C	4.234353	-1.438708	0.006713
C	3.401614	-0.447589	-2.016162
C	4.158122	0.626129	-1.210290
C	1.775001	-1.319458	-0.340317
C	2.946323	0.423225	0.929449
C	1.752060	-0.222201	0.627862
C	0.554847	0.208103	1.312990
C	-0.776601	-0.416624	1.039517
C	-1.545804	-0.139225	-0.097445
C	-1.307354	-1.254951	2.002226
C	-1.056584	0.778721	-1.179834
C	-2.556798	-1.825858	1.805302
C	-3.222257	-1.502967	0.641650
C	-4.597886	-2.026024	0.332726
C	0.352769	2.646338	-1.489533
C	1.028676	3.739099	-0.671369
C	2.800735	4.390969	-2.097410
H	3.065578	-2.563459	-1.486741
H	5.064246	0.453247	0.798073
H	4.082741	-2.017115	0.920022
H	5.187835	-1.742599	-0.429408
H	4.025345	-0.837986	-2.820664
H	2.494467	-0.061202	-2.484133
H	3.685709	1.607490	-1.259764
H	5.178374	0.746771	-1.575120
H	-0.747613	-1.482864	2.900473
H	-0.427767	0.212025	-1.881653
H	-1.914470	1.151221	-1.751932
H	-2.977397	-2.488873	2.547462
H	-0.339012	3.101213	-2.211595
H	1.082362	2.057394	-2.062930
H	0.276537	4.221475	-0.041260
H	1.780895	3.296934	-0.002391
H	3.543977	4.026812	-1.377648
H	2.674372	3.629644	-2.874499
H	3.202699	5.286863	-2.571708
H	2.100512	1.503276	2.189371

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	1.338027
F2	C25	1.335110
F3	C25	1.335333
O4	C15	1.219332
O5	C16	1.296074
O5	H48	1.008130
O6	C18	1.236577
O7	C22	1.401630
O7	C26	1.408347
O8	C28	1.407969
O8	C27	1.405175
N9	C20	1.319684
N9	C24	1.325438
C10	C13	1.547341
C10	H29	1.089956
C10	C15	1.511976
C10	C12	1.526249
C11	C16	1.490245
C11	C12	1.525754
C11	C14	1.546592
C11	H30	1.090217
C12	H32	1.091641
C12	H31	1.091638
C13	H33	1.090263
C13	H34	1.091425
C13	C14	1.540975
C14	H35	1.090271
C14	H36	1.090215
C15	C17	1.463513
C16	C17	1.390609
C17	C18	1.444950
C18	C19	1.495936
C19	C20	1.400466
C19	C21	1.382498
C20	C22	1.501175
C21	C23	1.387741
C21	H37	1.082637
C22	H39	1.096367
C22	H38	1.099593
C23	H40	1.080414
C23	C24	1.378833
C24	C25	1.503788
C26	H41	1.098565
C26	H42	1.099066
C26	C27	1.523276
C27	H43	1.093360
C27	H44	1.099488
C28	H47	1.090486
C28	H46	1.095194
C28	H45	1.096848

Solvation input


CPCM Dielectric	-0.03969068Eh
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	-1466.65934630	Eh
Nuclear Repulsion	2854.69374362	Eh
Electronic Energy	-4321.35308993	Eh
One Electron Energy	-7687.48959737	Eh
Two Electron Energy	3366.13650745	Eh
Potential Energy	-2927.49086262	Eh
Kinetic Energy	1460.83151632	Eh
Virial Ratio	2.00398939
Dispersion correction	-0.028567422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.05749	-48.89111	4.16638
y	24.75918	-24.90448	-0.14530
z	-15.17067	14.91207	-0.25860
μ [Debye]			10.61690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6593463	Eh
Final Single Point Energy	-1466.68791372
CPCM Dielectric	-0.03969068	Eh
Nuclear Repulsion	2854.69374362	Eh
Dispersion correction	-0.028567422	Eh

Report data

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