bicyclopyrone_CONF558_gas

Title:	bicyclopyrone_CONF558_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377194
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_CONF558_gas
F	-5.098292	-2.340848	1.127319
F	-5.241589	-0.914967	-0.480657
F	-4.355380	-2.844426	-0.830693
O	1.012154	-2.225153	-0.263556
O	3.143713	1.539890	1.578819
O	0.693540	1.372872	1.793120
O	0.374120	1.197498	-1.463096
O	0.459353	4.779999	-0.952818
N	-2.439029	-0.820034	-0.624186
C	3.351364	-1.910984	-0.602205
C	4.415142	-0.073919	0.401274
C	4.420065	-1.599068	0.442101
C	3.712193	-0.957353	-1.766858
C	4.468073	0.219017	-1.115834
C	1.986663	-1.533939	-0.062332
C	3.106736	0.418551	0.926227
C	1.929609	-0.265073	0.673300
C	0.691710	0.341530	1.107933
C	-0.642179	-0.264363	0.824270
C	-1.233239	-0.320228	-0.443067
C	-1.380367	-0.712786	1.905098
C	-0.547468	0.170606	-1.692420
C	-2.638925	-1.258829	1.705100
C	-3.112020	-1.295640	0.409398
C	-4.463476	-1.855839	0.054635
C	-0.213301	2.462975	-1.258533
C	0.920442	3.472967	-1.141975
C	0.054716	5.068101	0.357510
H	3.322438	-2.955856	-0.910090
H	5.230398	0.397438	0.950760
H	4.199499	-2.008613	1.429479
H	5.393762	-1.985142	0.132365
H	4.346727	-1.479499	-2.483243
H	2.829051	-0.625482	-2.313632
H	4.039503	1.188875	-1.367985
H	5.511528	0.241872	-1.432716
H	-0.970371	-0.654470	2.904821
H	-0.000411	-0.663970	-2.138132
H	-1.323072	0.464930	-2.410153
H	-3.218136	-1.629517	2.537659
H	-0.837526	2.466834	-0.355045
H	-0.863244	2.731702	-2.102113
H	1.602611	3.167278	-0.335460
H	1.495863	3.468952	-2.070790
H	0.846934	4.859808	1.087774
H	-0.179656	6.130894	0.401457
H	-0.836914	4.513004	0.670210
H	2.189875	1.745862	1.839963

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	1.337489
F2	C25	1.333131
F3	C25	1.331463
O4	C15	1.211584
O5	C16	1.297939
O5	H48	1.010162
O6	C18	1.238205
O7	C22	1.398721
O7	C26	1.410086
O8	C28	1.401318
O8	C27	1.398827
N9	C24	1.321898
N9	C20	1.317778
C10	C13	1.547910
C10	H29	1.089673
C10	C15	1.515267
C10	C12	1.526430
C11	C16	1.493328
C11	H30	1.090300
C11	C14	1.546037
C11	C12	1.525703
C12	H31	1.091463
C12	H32	1.092280
C13	H33	1.090173
C13	H34	1.090431
C13	C14	1.542411
C14	H35	1.089898
C14	H36	1.090750
C15	C17	1.467798
C16	C17	1.384537
C17	C18	1.445430
C18	C19	1.492257
C19	C21	1.383544
C19	C20	1.399506
C20	C22	1.507343
C21	C23	1.386409
C21	H37	1.082101
C22	H39	1.096963
C22	H38	1.092908
C23	C24	1.379861
C23	H40	1.079838
C24	C25	1.505361
C26	H42	1.098302
C26	H41	1.098163
C26	C27	1.522840
C27	H43	1.099667
C27	H44	1.092622
C28	H46	1.089216
C28	H47	1.095864
C28	H45	1.097397

Total SCF energy

	Value	Units
Total Energy	-1466.63423141	Eh
Nuclear Repulsion	2870.39534730	Eh
Electronic Energy	-4337.02957871	Eh
One Electron Energy	-7718.74438365	Eh
Two Electron Energy	3381.71480494	Eh
Potential Energy	-2927.55891190	Eh
Kinetic Energy	1460.92468049	Eh
Virial Ratio	2.00390818
Dispersion correction	-0.028382735	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.89356	-42.64950	2.24406
y	23.92095	-23.75760	0.16335
z	-5.47986	6.09672	0.61686
μ [Debye]			5.93008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63423141	Eh
Final Single Point Energy	-1466.66261414
Nuclear Repulsion	2870.3953473	Eh
Dispersion correction	-0.028382735	Eh

Report data

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