bicyclopyrone_CONF812_water

Title:	bicyclopyrone_CONF812_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376959
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_CONF812_water
F	-4.804023	-2.039657	1.413148
F	-5.543377	-1.480713	-0.525971
F	-4.727464	-3.446107	-0.212341
O	0.759739	-1.622732	1.179688
O	2.971200	1.108367	-1.944410
O	0.596550	0.528747	-2.369940
O	-0.402020	1.970333	0.224560
O	1.803634	4.703951	0.941417
N	-2.794401	-0.591010	0.409209
C	3.032394	-1.002011	1.543920
C	4.108125	0.404465	0.008582
C	3.698100	0.368637	1.476242
C	4.026734	-1.911782	0.780562
C	4.775175	-0.976123	-0.187455
C	1.718584	-0.967689	0.797355
C	2.873923	0.459502	-0.824030
C	1.697981	-0.166191	-0.423934
C	0.529684	-0.018988	-1.261015
C	-0.796815	-0.589981	-0.877736
C	-1.612202	-0.067922	0.131043
C	-1.272665	-1.656100	-1.621958
C	-1.194145	1.092993	0.981894
C	-2.504390	-2.211809	-1.314883
C	-3.213804	-1.642688	-0.276650
C	-4.574810	-2.157513	0.107032
C	0.311112	2.883151	1.028715
C	1.137220	3.772058	0.122304
C	2.653915	5.553797	0.207191
H	2.846607	-1.354989	2.558081
H	4.765753	1.231153	-0.259722
H	3.038783	1.190987	1.761202
H	4.580595	0.403186	2.116840
H	4.716168	-2.363160	1.493379
H	3.524721	-2.731492	0.265886
H	4.741301	-1.314981	-1.222661
H	5.826495	-0.889064	0.086374
H	-0.678929	-2.072719	-2.425183
H	-2.085602	1.595485	1.373505
H	-0.638926	0.711710	1.850569
H	-2.881612	-3.053673	-1.877405
H	0.963869	2.348539	1.732086
H	-0.380253	3.495034	1.622993
H	1.854421	3.168802	-0.449656
H	0.488010	4.279451	-0.604506
H	3.121760	6.246675	0.905864
H	3.444194	4.996374	-0.308310
H	2.106160	6.136521	-0.542144
H	2.081738	1.030940	-2.410083

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	1.331303
F2	C25	1.340475
F3	C25	1.336330
O4	C15	1.222556
O5	C16	1.298360
O5	H48	1.006970
O6	C18	1.238628
O7	C22	1.403831
O7	C26	1.410127
O8	C28	1.408653
O8	C27	1.408360
N9	C20	1.322343
N9	C24	1.323755
C10	C15	1.511501
C10	C12	1.525261
C10	H29	1.089786
C10	C13	1.548906
C11	H30	1.089897
C11	C16	1.489808
C11	C14	1.545771
C11	C12	1.524280
C12	H32	1.091035
C12	H31	1.091861
C13	H34	1.090336
C13	C14	1.540350
C13	H33	1.089573
C14	H35	1.089781
C14	H36	1.089879
C15	C17	1.460948
C16	C17	1.390830
C17	C18	1.444746
C18	C19	1.494167
C19	C20	1.398226
C19	C21	1.384525
C20	C22	1.498814
C21	H37	1.082250
C21	C23	1.385732
C22	H38	1.095697
C22	H39	1.099200
C23	C24	1.380252
C23	H40	1.080492
C24	C25	1.504857
C26	H42	1.097977
C26	H41	1.098468
C26	C27	1.514659
C27	H44	1.098715
C27	H43	1.097922
C28	H46	1.095903
C28	H45	1.089542
C28	H47	1.095950

Solvation input


CPCM Dielectric	-0.04578460Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65603549	Eh
Nuclear Repulsion	2838.73685633	Eh
Electronic Energy	-4305.39289182	Eh
One Electron Energy	-7656.07262878	Eh
Two Electron Energy	3350.67973696	Eh
Potential Energy	-2927.48932475	Eh
Kinetic Energy	1460.83328926	Eh
Virial Ratio	2.00398591
Dispersion correction	-0.027305983	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.20022	-49.10695	4.09327
y	28.03393	-27.47116	0.56277
z	4.76364	-5.20320	-0.43955
μ [Debye]			10.56139

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65603549	Eh
Final Single Point Energy	-1466.68334147
CPCM Dielectric	-0.0457846	Eh
Nuclear Repulsion	2838.73685633	Eh
Dispersion correction	-0.027305983	Eh

Report data

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