bicyclopyrone_CONF1588_gas

Title:	bicyclopyrone_CONF1588_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377209
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_CONF1588_gas
F	-4.560570	-1.887454	-1.190825
F	-4.720814	-3.055344	0.610249
F	-5.268162	-0.972165	0.621796
O	3.484435	0.512298	2.171983
O	0.869153	-1.095128	-1.391285
O	1.094968	0.140088	2.580634
O	0.087932	1.963549	0.216676
O	-0.582112	4.045487	-1.806897
N	-2.558849	-0.346722	-0.052980
C	4.504930	0.006025	0.096113
C	3.227054	-0.876746	-1.660674
C	4.113910	0.324030	-1.343346
C	4.933814	-1.476160	0.003755
C	4.055825	-2.065244	-1.120294
C	3.286505	0.100159	0.957973
C	1.922234	-0.763273	-0.891182
C	2.039061	-0.268934	0.483717
C	0.915751	-0.180462	1.401306
C	-0.461171	-0.623396	1.027621
C	-1.333802	0.077563	0.188547
C	-0.933010	-1.775892	1.631150
C	-0.957405	1.357293	-0.496644
C	-2.212927	-2.231482	1.354868
C	-2.980537	-1.473116	0.493825
C	-4.392642	-1.850776	0.128841
C	0.961810	2.778931	-0.511266
C	0.408654	4.153186	-0.825682
C	-1.242491	5.249253	-2.071174
H	5.287680	0.645056	0.506377
H	2.987189	-0.985815	-2.718140
H	3.607358	1.284685	-1.453365
H	4.997290	0.340021	-1.985833
H	5.991734	-1.521323	-0.258339
H	4.823853	-2.000710	0.952865
H	3.422475	-2.882869	-0.775644
H	4.674259	-2.469985	-1.921941
H	-0.299171	-2.332049	2.309632
H	-0.660653	1.125703	-1.527916
H	-1.843321	1.995249	-0.556039
H	-2.585013	-3.137692	1.809020
H	1.275704	2.290676	-1.445519
H	1.852529	2.903668	0.111131
H	0.015735	4.606477	0.096775
H	1.237647	4.793907	-1.167958
H	-1.994680	5.056089	-2.834945
H	-1.747790	5.649096	-1.182598
H	-0.561016	6.023517	-2.447130
H	2.580876	0.461639	2.633041

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	1.330813
F2	C25	1.338071
F3	C25	1.334727
O4	C15	1.297249
O4	H48	1.015657
O5	C16	1.212110
O6	C18	1.235186
O7	C22	1.403247
O7	C26	1.399432
O8	C28	1.398211
O8	C27	1.398570
N9	C20	1.318747
N9	C24	1.321204
C10	C15	1.495401
C10	C13	1.545750
C10	H29	1.090585
C10	C12	1.525145
C11	C14	1.546415
C11	C16	1.519062
C11	H30	1.089801
C11	C12	1.526130
C12	H31	1.091585
C12	H32	1.092431
C13	H34	1.089979
C13	H33	1.090838
C13	C14	1.543169
C14	H35	1.090150
C14	H36	1.090373
C15	C17	1.384653
C16	C17	1.465731
C17	C18	1.453142
C18	C19	1.493903
C19	C20	1.398883
C19	C21	1.383881
C20	C22	1.499623
C21	H37	1.082312
C21	C23	1.386392
C22	H39	1.093326
C22	H38	1.097824
C23	H40	1.079777
C23	C24	1.380485
C24	C25	1.506612
C26	H42	1.093763
C26	H41	1.099887
C26	C27	1.514403
C27	H43	1.100357
C27	H44	1.102228
C28	H46	1.097620
C28	H45	1.089241
C28	H47	1.097832

Total SCF energy

	Value	Units
Total Energy	-1466.63398581	Eh
Nuclear Repulsion	2835.80269496	Eh
Electronic Energy	-4302.43668076	Eh
One Electron Energy	-7650.22832581	Eh
Two Electron Energy	3347.79164504	Eh
Potential Energy	-2927.55300678	Eh
Kinetic Energy	1460.91902097	Eh
Virial Ratio	2.00391190
Dispersion correction	-0.026703864	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.92933	-42.16478	2.76455
y	26.08043	-25.37336	0.70707
z	-11.23967	10.99555	-0.24412
μ [Debye]			7.27962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63398581	Eh
Final Single Point Energy	-1466.66068967
Nuclear Repulsion	2835.80269496	Eh
Dispersion correction	-0.026703864	Eh

Report data

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