bicyclopyrone_CONF875_gas

Title:	bicyclopyrone_CONF875_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377164
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_CONF875_gas
F	-5.286020	-1.394004	1.728510
F	-5.213233	-1.094254	-0.399862
F	-4.749264	-3.025624	0.430807
O	0.926092	-1.405999	-1.180071
O	3.217984	1.000057	2.140941
O	0.783188	0.902950	2.300525
O	-0.324022	2.196219	-0.205186
O	0.895927	3.693743	-2.351639
N	-2.930248	-0.021125	0.581468
C	3.304784	-1.437291	-1.140333
C	4.428568	-0.170775	0.478602
C	4.312502	-1.612293	-0.009514
C	3.883221	-0.229919	-1.907719
C	4.587655	0.629720	-0.837749
C	1.933388	-1.074568	-0.591568
C	3.135908	0.202270	1.127878
C	1.924432	-0.268315	0.634150
C	0.721451	0.137157	1.332383
C	-0.624634	-0.413882	1.007851
C	-1.697821	0.434025	0.716560
C	-0.878808	-1.767237	1.141315
C	-1.494413	1.914985	0.503750
C	-2.174431	-2.238383	1.006387
C	-3.164878	-1.312191	0.734230
C	-4.615609	-1.707597	0.615875
C	-0.394412	1.850310	-1.568258
C	0.868136	2.301153	-2.254940
C	2.058452	4.170285	-2.956697
H	3.190224	-2.313407	-1.778686
H	5.245544	0.008426	1.178043
H	3.991229	-2.307837	0.767757
H	5.271727	-1.965381	-0.394762
H	4.602149	-0.588221	-2.645568
H	3.118847	0.315861	-2.460271
H	4.172889	1.635613	-0.760577
H	5.648785	0.746764	-1.059234
H	-0.075071	-2.457551	1.361788
H	-2.388227	2.308281	0.003846
H	-1.409400	2.417837	1.469610
H	-2.389811	-3.291682	1.108866
H	-1.264594	2.320095	-2.047007
H	-0.492915	0.766103	-1.702582
H	1.737591	1.923524	-1.692950
H	0.905364	1.830791	-3.250265
H	2.181175	3.795861	-3.982478
H	1.996690	5.257033	-2.996088
H	2.963142	3.899254	-2.394465
H	2.259774	1.178293	2.436830

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	1.336319
F2	C25	1.328558
F3	C25	1.337651
O4	C15	1.212777
O5	C16	1.292090
O5	H48	1.018570
O6	C18	1.235941
O7	C26	1.408039
O7	C22	1.396960
O8	C27	1.396220
O8	C28	1.394508
N9	C20	1.320715
N9	C24	1.321075
C10	C13	1.543119
C10	C15	1.520999
C10	H29	1.090045
C10	C12	1.524753
C11	C16	1.493885
C11	C12	1.526336
C11	H30	1.090312
C11	C14	1.548832
C12	H32	1.092337
C12	H31	1.091397
C13	H33	1.090715
C13	H34	1.089705
C13	C14	1.542739
C14	H35	1.090783
C14	H36	1.090299
C15	C17	1.467143
C16	C17	1.390285
C17	C18	1.448827
C18	C19	1.490272
C19	C20	1.398402
C19	C21	1.383469
C20	C22	1.509936
C21	H37	1.082190
C21	C23	1.385216
C22	H39	1.092233
C22	H38	1.097037
C23	C24	1.383071
C23	H40	1.079967
C24	C25	1.508302
C26	C27	1.506260
C26	H41	1.098688
C26	H42	1.096928
C27	H44	1.101498
C27	H43	1.101993
C28	H45	1.098854
C28	H46	1.089214
C28	H47	1.099103

Total SCF energy

	Value	Units
Total Energy	-1466.63476610	Eh
Nuclear Repulsion	2855.38593565	Eh
Electronic Energy	-4322.02070176	Eh
One Electron Energy	-7688.78413053	Eh
Two Electron Energy	3366.76342878	Eh
Potential Energy	-2927.55451488	Eh
Kinetic Energy	1460.91974878	Eh
Virial Ratio	2.00391193
Dispersion correction	-0.027747339	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.41863	-48.46530	2.95333
y	19.49963	-20.10693	-0.60730
z	-19.70115	19.23896	-0.46219
μ [Debye]			7.75336

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6347661	Eh
Final Single Point Energy	-1466.66251344
Nuclear Repulsion	2855.38593565	Eh
Dispersion correction	-0.027747339	Eh

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