bicyclopyrone_CONF688_gas

Title:	bicyclopyrone_CONF688_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377182
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_CONF688_gas
F	-4.493655	-2.606227	-1.036413
F	-4.983281	-2.793739	1.052103
F	-5.425938	-0.968462	-0.004875
O	0.849454	-1.799944	-0.863486
O	3.116796	1.291035	1.863162
O	0.675757	1.114684	2.110313
O	-0.027397	1.689341	-0.876312
O	0.975454	4.561512	-0.774903
N	-2.647916	-0.613303	-0.449238
C	3.220576	-1.640706	-0.984194
C	4.334474	-0.082676	0.367088
C	4.267397	-1.587786	0.123128
C	3.698929	-0.534731	-1.952182
C	4.443859	0.485983	-1.066778
C	1.852557	-1.267242	-0.440532
C	3.038578	0.349314	0.974145
C	1.835968	-0.211296	0.576296
C	0.621556	0.273793	1.208157
C	-0.720368	-0.315037	0.908654
C	-1.455824	-0.085346	-0.259082
C	-1.305508	-1.090159	1.894432
C	-0.948530	0.767551	-1.382394
C	-2.552163	-1.660849	1.682465
C	-3.173109	-1.394969	0.478422
C	-4.529233	-1.947718	0.120160
C	0.705250	2.370094	-1.859199
C	1.612316	3.405107	-1.221548
C	0.287979	4.447268	0.445972
H	3.137013	-2.611214	-1.472700
H	5.156556	0.236853	1.008085
H	3.997839	-2.160097	1.012401
H	5.230412	-1.961193	-0.232709
H	4.371911	-0.967644	-2.692913
H	2.873003	-0.090856	-2.509396
H	4.040257	1.495863	-1.144725
H	5.497105	0.550158	-1.341991
H	-0.784985	-1.266648	2.826827
H	-0.488909	0.112304	-2.136400
H	-1.801380	1.262726	-1.862574
H	-3.009261	-2.280517	2.439600
H	0.037372	2.862647	-2.579638
H	1.327675	1.662200	-2.429912
H	2.191008	2.928622	-0.414726
H	2.328861	3.722541	-1.984707
H	0.085442	5.458722	0.796700
H	-0.661511	3.914222	0.356946
H	0.886386	3.933899	1.207533
H	2.168146	1.459103	2.176562

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	1.331376
F2	C25	1.338069
F3	C25	1.333663
O4	C15	1.211972
O5	C16	1.297423
O5	H48	1.013116
O6	C18	1.234472
O7	C26	1.402235
O7	C22	1.397963
O8	C27	1.393685
O8	C28	1.405777
N9	C20	1.317566
N9	C24	1.321886
C10	C15	1.518723
C10	C13	1.545640
C10	H29	1.089728
C10	C12	1.524728
C11	H30	1.090319
C11	C12	1.526228
C11	C14	1.546386
C11	C16	1.494818
C12	H32	1.092452
C12	H31	1.091333
C13	H33	1.090413
C13	H34	1.090718
C13	C14	1.542958
C14	H35	1.090334
C14	H36	1.090499
C15	C17	1.466027
C16	C17	1.385221
C17	C18	1.452362
C18	C19	1.495722
C19	C20	1.399021
C19	C21	1.383821
C20	C22	1.498870
C21	C23	1.387359
C21	H37	1.082337
C22	H38	1.099602
C22	H39	1.096870
C23	H40	1.079898
C23	C24	1.380574
C24	C25	1.507632
C26	H41	1.098955
C26	C27	1.516779
C26	H42	1.101926
C27	H44	1.093898
C27	H43	1.101310
C28	H47	1.096181
C28	H45	1.089528
C28	H46	1.092518

Total SCF energy

	Value	Units
Total Energy	-1466.63291182	Eh
Nuclear Repulsion	2883.06630299	Eh
Electronic Energy	-4349.69921480	Eh
One Electron Energy	-7744.02222699	Eh
Two Electron Energy	3394.32301218	Eh
Potential Energy	-2927.54856317	Eh
Kinetic Energy	1460.91565135	Eh
Virial Ratio	2.00391348
Dispersion correction	-0.029374457	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.63655	-45.99271	2.64384
y	23.05489	-23.26190	-0.20701
z	-8.55658	8.68589	0.12931
μ [Debye]			6.74867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63291182	Eh
Final Single Point Energy	-1466.66228628
Nuclear Repulsion	2883.06630299	Eh
Dispersion correction	-0.029374457	Eh

Report data

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