bicyclopyrone_CONF749_gas

Title:	bicyclopyrone_CONF749_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377173
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_CONF749_gas
F	-4.766521	-2.699121	0.437480
F	-5.219913	-1.049751	1.744218
F	-5.093997	-0.735572	-0.380801
O	0.861778	-0.944507	-1.396326
O	3.501806	0.520484	2.196539
O	1.066057	0.694812	2.430128
O	-0.188551	2.444087	0.292248
O	0.716525	2.951147	-3.174447
N	-2.803050	0.202455	0.863033
C	3.218199	-1.285815	-1.455444
C	4.521216	-0.524049	0.335729
C	4.196559	-1.814185	-0.411857
C	3.952326	-0.036743	-1.992928
C	4.800789	0.476206	-0.811709
C	1.912899	-0.868228	-0.796339
C	3.297867	-0.090312	1.074682
C	2.028421	-0.316497	0.558240
C	0.896388	0.081355	1.372046
C	-0.496087	-0.339469	1.052005
C	-1.547159	0.583415	1.005795
C	-0.802508	-1.683776	0.944528
C	-1.289941	2.069846	1.068979
C	-2.123184	-2.079093	0.807168
C	-3.084214	-1.086795	0.777204
C	-4.553763	-1.394608	0.641424
C	-0.441453	2.409547	-1.093626
C	0.849928	2.814348	-1.789537
C	0.513535	1.751646	-3.870364
H	2.981299	-1.995593	-2.248150
H	5.353715	-0.599962	1.035993
H	3.781723	-2.593852	0.229457
H	5.093290	-2.217585	-0.887293
H	4.591189	-0.328646	-2.827140
H	3.266094	0.716880	-2.379022
H	4.564893	1.503176	-0.532314
H	5.864564	0.454131	-1.050003
H	-0.018620	-2.429124	0.979625
H	-2.208425	2.585112	0.762473
H	-1.071457	2.365546	2.097192
H	-2.378002	-3.124925	0.723227
H	-1.244294	3.109784	-1.362817
H	-0.758608	1.407923	-1.411200
H	1.169641	3.786876	-1.408921
H	1.635837	2.088628	-1.529839
H	-0.476834	1.314344	-3.704078
H	0.609296	1.971351	-4.933219
H	1.254658	0.986829	-3.607370
H	2.586147	0.776569	2.550258

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	1.337390
F2	C25	1.333730
F3	C25	1.330836
O4	C15	1.212707
O5	H48	1.014459
O5	C16	1.293532
O6	C18	1.234769
O7	C26	1.409184
O7	C22	1.398723
O8	C27	1.398029
O8	C28	1.401538
N9	C20	1.320142
N9	C24	1.322341
C10	C13	1.545320
C10	C12	1.524938
C10	C15	1.520726
C10	H29	1.090087
C11	C12	1.526020
C11	H30	1.090499
C11	C16	1.493574
C11	C14	1.547671
C12	H31	1.091445
C12	H32	1.092198
C13	C14	1.542169
C13	H34	1.089922
C13	H33	1.090533
C14	H35	1.090127
C14	H36	1.090362
C15	C17	1.467187
C16	C17	1.389016
C17	C18	1.449850
C18	C19	1.489465
C19	C21	1.382970
C19	C20	1.399501
C20	C22	1.509845
C21	H37	1.082246
C21	C23	1.385398
C22	H39	1.091969
C22	H38	1.096840
C23	C24	1.381713
C23	H40	1.079696
C24	C25	1.507567
C26	H41	1.098794
C26	H42	1.097584
C26	C27	1.521782
C27	H44	1.100802
C27	H43	1.092198
C28	H45	1.095315
C28	H46	1.089542
C28	H47	1.096984

Total SCF energy

	Value	Units
Total Energy	-1466.63346326	Eh
Nuclear Repulsion	2869.61357914	Eh
Electronic Energy	-4336.24704241	Eh
One Electron Energy	-7717.05146915	Eh
Two Electron Energy	3380.80442675	Eh
Potential Energy	-2927.54763831	Eh
Kinetic Energy	1460.91417504	Eh
Virial Ratio	2.00391487
Dispersion correction	-0.028528854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.71159	-44.17809	2.53349
y	13.32707	-14.39633	-1.06926
z	-20.00339	19.78932	-0.21407
μ [Debye]			7.01082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63346326	Eh
Final Single Point Energy	-1466.66199212
Nuclear Repulsion	2869.61357914	Eh
Dispersion correction	-0.028528854	Eh

Report data

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