bicyclopyrone_CONF1435_gas

Title:	bicyclopyrone_CONF1435_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377235
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_CONF1435_gas
F	-4.976726	-2.692593	-1.123056
F	-4.533349	-2.425731	0.968466
F	-5.413151	-0.819371	-0.154550
O	3.175584	1.390545	-1.689064
O	0.888991	-2.117009	0.452366
O	0.754440	1.154698	-2.105760
O	0.159699	1.573535	1.013911
O	1.056594	4.454594	1.441745
N	-2.554119	-0.640809	0.407819
C	4.349147	-0.066968	-0.237856
C	3.207716	-1.779805	0.890121
C	4.343725	-1.587627	-0.111079
C	4.313001	0.388875	1.237934
C	3.510086	-0.708575	1.965307
C	3.082606	0.360540	-0.905535
C	1.881690	-1.459198	0.228877
C	1.885551	-0.290511	-0.658343
C	0.689391	0.240386	-1.275013
C	-0.666066	-0.322067	-0.999021
C	-1.340731	-0.162400	0.216047
C	-1.330418	-0.961230	-2.030222
C	-0.724942	0.555879	1.389558
C	-2.597014	-1.484014	-1.815755
C	-3.154901	-1.305252	-0.564786
C	-4.529033	-1.818605	-0.213868
C	-0.479791	2.748242	0.560897
C	0.539695	3.837565	0.297939
C	2.081363	3.761335	2.097076
H	5.201701	0.339001	-0.783161
H	3.147878	-2.784767	1.306925
H	4.184731	-2.104142	-1.059403
H	5.292191	-1.937518	0.302521
H	5.335571	0.444212	1.613579
H	3.878609	1.381060	1.356907
H	2.600695	-0.320485	2.425630
H	4.098994	-1.153183	2.767800
H	-0.856128	-1.072990	-2.996501
H	-1.537048	0.927337	2.026393
H	-0.156342	-0.165216	1.982550
H	-3.117853	-2.005085	-2.605467
H	-1.209420	3.098802	1.303559
H	-1.030653	2.560896	-0.371356
H	1.341116	3.442086	-0.343094
H	0.036421	4.622156	-0.272639
H	1.731850	2.875770	2.635246
H	2.868054	3.443761	1.398955
H	2.530013	4.446046	2.816673
H	2.249009	1.547922	-2.059754

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	1.338248
F2	C25	1.329110
F3	C25	1.335534
O4	C15	1.297487
O4	H48	1.010307
O5	C16	1.211658
O6	C18	1.237068
O7	C22	1.399759
O7	C26	1.412128
O8	C28	1.400078
O8	C27	1.398643
N9	C24	1.322265
N9	C20	1.318318
C10	H29	1.090420
C10	C12	1.525944
C10	C15	1.494217
C10	C13	1.545010
C11	C14	1.547574
C11	H30	1.089612
C11	C16	1.516040
C11	C12	1.526385
C12	H32	1.092280
C12	H31	1.091506
C13	H34	1.089625
C13	H33	1.090789
C13	C14	1.542122
C14	H36	1.090176
C14	H35	1.090643
C15	C17	1.384887
C16	C17	1.467312
C17	C18	1.446697
C18	C19	1.493248
C19	C21	1.383209
C19	C20	1.398948
C20	C22	1.507398
C21	H37	1.082191
C21	C23	1.386926
C22	H39	1.093126
C22	H38	1.096839
C23	C24	1.381346
C23	H40	1.080015
C24	C25	1.508282
C26	C27	1.514966
C26	H41	1.098543
C26	H42	1.098928
C27	H44	1.092898
C27	H43	1.099819
C28	H47	1.089925
C28	H45	1.093623
C28	H46	1.098685

Total SCF energy

	Value	Units
Total Energy	-1466.63452389	Eh
Nuclear Repulsion	2883.01395793	Eh
Electronic Energy	-4349.64848181	Eh
One Electron Energy	-7743.92696004	Eh
Two Electron Energy	3394.27847822	Eh
Potential Energy	-2927.54849703	Eh
Kinetic Energy	1460.91397314	Eh
Virial Ratio	2.00391573
Dispersion correction	-0.029146227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.42836	-46.04733	2.38103
y	22.14820	-22.18461	-0.03641
z	11.09151	-11.41758	-0.32607
μ [Debye]			6.10929

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63452389	Eh
Final Single Point Energy	-1466.66367011
Nuclear Repulsion	2883.01395793	Eh
Dispersion correction	-0.029146227	Eh

Report data

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