bicyclopyrone_CONF1414_gas

Title:	bicyclopyrone_CONF1414_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377241
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_CONF1414_gas
F	-4.755882	-0.666814	-1.027449
F	-4.329783	-2.450238	0.102868
F	-5.127512	-0.711930	1.089791
O	3.690145	1.550193	1.066058
O	1.060457	-2.176271	-0.074216
O	1.277890	1.615843	1.596528
O	0.781739	1.417767	-1.598475
O	-1.902391	2.742988	-1.136041
N	-2.160719	-0.343736	-0.670517
C	4.679477	-0.288745	-0.045833
C	3.399200	-2.187028	-0.544802
C	4.244830	-1.126480	-1.244467
C	5.161163	-1.359501	0.957283
C	4.276718	-2.589235	0.664834
C	3.476400	0.393506	0.518174
C	2.103999	-1.560176	-0.058930
C	2.225527	-0.196959	0.469342
C	1.100025	0.576742	0.949945
C	-0.308740	0.138515	0.735565
C	-0.909367	0.049740	-0.523797
C	-1.088019	-0.122786	1.850386
C	-0.174333	0.405506	-1.790081
C	-2.403883	-0.521692	1.690554
C	-2.880934	-0.631266	0.396229
C	-4.284741	-1.114099	0.128412
C	0.366584	2.739694	-1.851885
C	-0.648820	3.311531	-0.883537
C	-2.838475	2.967292	-0.121900
H	5.445388	0.456402	-0.264223
H	3.145907	-3.041442	-1.172174
H	3.694780	-0.552501	-1.992656
H	5.112091	-1.574738	-1.734474
H	6.212356	-1.575546	0.762061
H	5.098175	-1.020853	1.991417
H	3.676608	-2.890374	1.523682
H	4.889463	-3.450850	0.398658
H	-0.666095	-0.028921	2.842527
H	0.358435	-0.482022	-2.145523
H	-0.913872	0.664279	-2.553458
H	-3.025403	-0.734547	2.548499
H	-0.022956	2.833135	-2.874912
H	1.273238	3.345515	-1.792655
H	-0.324106	3.134799	0.150732
H	-0.675901	4.403950	-1.024848
H	-2.499554	2.573132	0.844697
H	-3.063441	4.033850	0.008695
H	-3.757345	2.453116	-0.399998
H	2.803369	1.852199	1.440540

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	1.325916
F2	C25	1.337142
F3	C25	1.340243
O4	H48	1.008869
O4	C15	1.297609
O5	C16	1.211935
O6	C18	1.236704
O7	C26	1.408567
O7	C22	1.405510
O8	C27	1.399443
O8	C28	1.398230
N9	C24	1.318837
N9	C20	1.319936
C10	H29	1.090669
C10	C15	1.493641
C10	C13	1.544274
C10	C12	1.525595
C11	C16	1.518737
C11	C12	1.526232
C11	H30	1.089851
C11	C14	1.547588
C12	H32	1.092330
C12	H31	1.091693
C13	H34	1.089992
C13	H33	1.090777
C13	C14	1.542730
C14	H36	1.090269
C14	H35	1.090154
C15	C17	1.384094
C16	C17	1.467038
C17	C18	1.447877
C18	C19	1.490846
C19	C21	1.385056
C19	C20	1.398080
C20	C22	1.506758
C21	C23	1.384258
C21	H37	1.082208
C22	H39	1.093904
C22	H38	1.094480
C23	C24	1.383785
C23	H40	1.080585
C24	C25	1.508485
C26	H42	1.092039
C26	C27	1.515170
C26	H41	1.098661
C27	H43	1.098356
C27	H44	1.101854
C28	H45	1.097515
C28	H46	1.097821
C28	H47	1.089054

Total SCF energy

	Value	Units
Total Energy	-1466.63297310	Eh
Nuclear Repulsion	2918.92006221	Eh
Electronic Energy	-4385.55303532	Eh
One Electron Energy	-7816.63565047	Eh
Two Electron Energy	3431.08261515	Eh
Potential Energy	-2927.55950711	Eh
Kinetic Energy	1460.92653401	Eh
Virial Ratio	2.00390604
Dispersion correction	-0.029794176	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.68473	-36.42655	2.25818
y	13.30005	-12.73254	0.56751
z	-3.53014	3.91430	0.38416
μ [Debye]			5.99834

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6329731	Eh
Final Single Point Energy	-1466.66276728
Nuclear Repulsion	2918.92006221	Eh
Dispersion correction	-0.029794176	Eh

Report data

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