bicyclopyrone_CONF717_gas

Title:	bicyclopyrone_CONF717_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377175
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_CONF717_gas
F	-5.044707	-1.601639	1.153504
F	-5.485777	-1.500432	-0.949306
F	-4.684207	-3.311792	-0.105863
O	0.648767	-1.101484	1.475005
O	3.085890	0.977611	-1.966821
O	0.694760	0.532981	-2.353602
O	-0.197464	1.958538	0.321093
O	2.382029	3.430936	0.391659
N	-2.837241	-0.405350	0.304461
C	3.014830	-0.873702	1.670213
C	4.191095	0.300547	0.014003
C	3.822731	0.408581	1.489603
C	3.874845	-1.934689	0.944086
C	4.707748	-1.151060	-0.091888
C	1.678961	-0.712718	0.967388
C	2.947411	0.419455	-0.805106
C	1.740178	-0.089498	-0.356853
C	0.587535	0.059488	-1.216680
C	-0.756508	-0.480472	-0.844181
C	-1.636074	0.094876	0.074578
C	-1.190529	-1.599515	-1.537434
C	-1.320433	1.332853	0.862340
C	-2.439482	-2.134752	-1.277741
C	-3.222409	-1.490865	-0.337012
C	-4.619537	-1.975763	-0.044280
C	-0.061299	3.317095	0.624983
C	1.146430	3.867056	-0.108997
C	2.828914	4.151701	1.505287
H	2.822473	-1.134776	2.710609
H	4.919179	1.036753	-0.327110
H	3.256563	1.310535	1.719493
H	4.721673	0.398961	2.110591
H	4.523372	-2.434976	1.663789
H	3.263174	-2.712937	0.486842
H	4.624071	-1.552979	-1.101751
H	5.768087	-1.166938	0.164666
H	-0.547641	-2.062674	-2.274591
H	-2.205027	1.983213	0.829569
H	-1.161782	1.057426	1.913837
H	-2.783525	-3.015758	-1.800218
H	0.026316	3.479198	1.709454
H	-0.948229	3.878522	0.294983
H	1.094100	3.551178	-1.153580
H	1.085110	4.964953	-0.098313
H	2.183359	4.037195	2.384620
H	3.818752	3.778962	1.767076
H	2.915664	5.224763	1.290810
H	2.177730	0.933114	-2.409345

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	1.324924
F2	C25	1.339919
F3	C25	1.339010
O4	C15	1.212482
O5	C16	1.296262
O5	H48	1.011218
O6	C18	1.236238
O7	C26	1.398773
O7	C22	1.394808
O8	C27	1.402698
O8	C28	1.399777
N9	C24	1.318402
N9	C20	1.321315
C10	C13	1.546797
C10	C15	1.518033
C10	H29	1.089764
C10	C12	1.526294
C11	C14	1.544444
C11	C16	1.493931
C11	H30	1.090167
C11	C12	1.524716
C12	H32	1.092619
C12	H31	1.089457
C13	H34	1.090359
C13	H33	1.090342
C13	C14	1.543063
C14	H35	1.090121
C14	H36	1.091050
C15	C17	1.464843
C16	C17	1.384693
C17	C18	1.445713
C18	C19	1.495581
C19	C21	1.386085
C19	C20	1.395987
C20	C22	1.500928
C21	H37	1.082230
C21	C23	1.383403
C22	H39	1.098488
C22	H38	1.098430
C23	C24	1.382945
C23	H40	1.080518
C24	C25	1.507576
C26	C27	1.516507
C26	H41	1.100014
C26	H42	1.100339
C27	H44	1.099660
C27	H43	1.092553
C28	H47	1.097719
C28	H45	1.096850
C28	H46	1.089609

Total SCF energy

	Value	Units
Total Energy	-1466.63219086	Eh
Nuclear Repulsion	2879.90171301	Eh
Electronic Energy	-4346.53390388	Eh
One Electron Energy	-7738.71448450	Eh
Two Electron Energy	3392.18058062	Eh
Potential Energy	-2927.56508305	Eh
Kinetic Energy	1460.93289218	Eh
Virial Ratio	2.00390114
Dispersion correction	-0.028110147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.26314	-48.91164	2.35151
y	26.04268	-24.98125	1.06143
z	9.13438	-8.80022	0.33415
μ [Debye]			6.61252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63219086	Eh
Final Single Point Energy	-1466.66030101
Nuclear Repulsion	2879.90171301	Eh
Dispersion correction	-0.028110147	Eh

Report data

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