bicyclopyrone_CONF590_gas

Title:	bicyclopyrone_CONF590_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377192
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_CONF590_gas
F	-5.136937	-2.495872	-1.094830
F	-4.416820	-2.888083	0.895251
F	-5.397236	-1.024293	0.455075
O	0.961783	-1.962222	0.548454
O	2.935058	1.754938	-1.548718
O	0.503494	1.402068	-1.839992
O	0.077918	1.399625	1.549520
O	1.492430	3.576316	0.447894
N	-2.606532	-0.769165	0.659939
C	3.301297	-1.573741	0.780887
C	4.252053	0.328167	-0.201949
C	4.028968	-0.291367	1.173793
C	4.138866	-2.101558	-0.408053
C	4.816638	-0.856707	-1.016151
C	1.900228	-1.233011	0.306447
C	2.925482	0.720692	-0.767953
C	1.783097	-0.013275	-0.495077
C	0.529224	0.462931	-1.037750
C	-0.784519	-0.190102	-0.750077
C	-1.417595	-0.221425	0.498379
C	-1.471201	-0.714218	-1.832706
C	-0.813311	0.345620	1.757337
C	-2.709157	-1.312310	-1.651181
C	-3.223311	-1.320087	-0.370456
C	-4.554178	-1.938021	-0.028008
C	-0.533792	2.633030	1.264140
C	0.488408	3.732306	1.406426
C	2.479390	4.561435	0.527400
H	3.218398	-2.305190	1.584485
H	4.914549	1.194496	-0.206968
H	3.453109	0.348135	1.845091
H	4.984911	-0.513521	1.653423
H	4.884160	-2.809363	-0.044396
H	3.526831	-2.641569	-1.130775
H	4.638180	-0.750006	-2.086137
H	5.898419	-0.893006	-0.880493
H	-1.033425	-0.672671	-2.821462
H	-1.639405	0.629390	2.422215
H	-0.259529	-0.450591	2.259852
H	-3.241314	-1.741867	-2.486989
H	-1.352082	2.834565	1.969851
H	-0.965621	2.649866	0.255202
H	-0.029165	4.697445	1.290641
H	0.904378	3.715561	2.425414
H	2.075831	5.569537	0.363970
H	2.989674	4.562161	1.499757
H	3.217176	4.357530	-0.246774
H	1.983010	1.890438	-1.852815

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	1.337503
F2	C25	1.331875
F3	C25	1.333797
O4	C15	1.212846
O5	H48	1.008579
O5	C16	1.295898
O6	C18	1.235408
O7	C22	1.395852
O7	C26	1.406029
O8	C28	1.396736
O8	C27	1.396845
N9	C20	1.318974
N9	C24	1.321229
C10	C12	1.525898
C10	C15	1.517954
C10	H29	1.089798
C10	C13	1.547156
C11	H30	1.090620
C11	C16	1.494733
C11	C14	1.544541
C11	C12	1.525207
C12	H32	1.092348
C12	H31	1.091429
C13	H33	1.090274
C13	H34	1.090195
C13	C14	1.542340
C14	H35	1.090001
C14	H36	1.090858
C15	C17	1.464212
C16	C17	1.384995
C17	C18	1.446881
C18	C19	1.495035
C19	C21	1.385033
C19	C20	1.400146
C20	C22	1.507207
C21	C23	1.386795
C21	H37	1.082133
C22	H38	1.097734
C22	H39	1.092313
C23	H40	1.079947
C23	C24	1.380098
C24	C25	1.506758
C26	C27	1.507828
C26	H42	1.097595
C26	H41	1.099201
C27	H44	1.100749
C27	H43	1.101263
C28	H46	1.098120
C28	H45	1.098107
C28	H47	1.088692

Total SCF energy

	Value	Units
Total Energy	-1466.63627716	Eh
Nuclear Repulsion	2880.91498709	Eh
Electronic Energy	-4347.55126425	Eh
One Electron Energy	-7740.78429043	Eh
Two Electron Energy	3393.23302618	Eh
Potential Energy	-2927.55909688	Eh
Kinetic Energy	1460.92281972	Eh
Virial Ratio	2.00391086
Dispersion correction	-0.027775853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.92579	-47.60762	2.31817
y	24.54933	-23.48737	1.06196
z	5.35582	-5.46937	-0.11355
μ [Debye]			6.48760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63627716	Eh
Final Single Point Energy	-1466.66405301
Nuclear Repulsion	2880.91498709	Eh
Dispersion correction	-0.027775853	Eh

Report data

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