bicyclopyrone_CONF1479_gas

Title:	bicyclopyrone_CONF1479_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377223
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_CONF1479_gas
F	-5.412833	-1.997976	-1.210318
F	-4.395499	-3.270985	0.191796
F	-5.215661	-1.389668	0.845308
O	3.020168	1.328707	-1.858137
O	0.705503	-1.765274	0.824168
O	0.580901	1.195981	-2.111209
O	-0.251654	1.829615	0.877579
O	2.159754	3.282023	0.360066
N	-2.742624	-0.583078	0.457920
C	4.206247	-0.008898	-0.305834
C	3.066773	-1.564191	1.026097
C	4.136952	-1.513404	-0.058932
C	4.283288	0.566822	1.127416
C	3.520143	-0.452063	1.998756
C	2.922965	0.421293	-0.939759
C	1.710756	-1.201359	0.446267
C	1.709786	-0.129640	-0.552744
C	0.510711	0.362949	-1.203132
C	-0.836835	-0.219179	-0.916897
C	-1.558435	-0.033367	0.264567
C	-1.434395	-0.955676	-1.926642
C	-1.047672	0.803958	1.397918
C	-2.673657	-1.537286	-1.718077
C	-3.275085	-1.330355	-0.490153
C	-4.588538	-1.992204	-0.154715
C	0.450653	2.549866	1.848196
C	1.137288	3.726900	1.203849
C	2.781502	4.322733	-0.339848
H	5.041416	0.307860	-0.931340
H	2.975258	-2.533441	1.515870
H	3.887102	-2.090842	-0.950907
H	5.093136	-1.883276	0.318828
H	5.330688	0.630653	1.425453
H	3.867833	1.571350	1.186942
H	2.679501	-0.005275	2.531671
H	4.174238	-0.880600	2.759049
H	-0.925855	-1.091624	-2.872225
H	-1.906849	1.197247	1.955913
H	-0.482109	0.161862	2.088306
H	-3.145465	-2.124647	-2.492990
H	1.188049	1.913148	2.360782
H	-0.229354	2.935757	2.621939
H	0.394958	4.319814	0.650118
H	1.534716	4.374024	2.001032
H	3.564694	3.888424	-0.958265
H	2.079159	4.853983	-0.993994
H	3.238184	5.060461	0.333076
H	2.071211	1.517456	-2.164251

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	1.339326
F2	C25	1.338886
F3	C25	1.325284
O4	C15	1.294707
O4	H48	1.014816
O5	C16	1.212989
O6	C18	1.234290
O7	C22	1.398703
O7	C26	1.397889
O8	C28	1.399831
O8	C27	1.398328
N9	C20	1.319800
N9	C24	1.319386
C10	H29	1.090459
C10	C12	1.526205
C10	C13	1.546478
C10	C15	1.494569
C11	C16	1.518760
C11	C14	1.545457
C11	H30	1.089816
C11	C12	1.524844
C12	H32	1.092610
C12	H31	1.091549
C13	H34	1.088679
C13	H33	1.090847
C13	C14	1.542644
C14	H36	1.090656
C14	H35	1.091007
C15	C17	1.387484
C16	C17	1.465130
C17	C18	1.450320
C18	C19	1.495555
C19	C20	1.396814
C19	C21	1.385313
C20	C22	1.498825
C21	H37	1.082230
C21	C23	1.384753
C22	H38	1.097369
C22	H39	1.099447
C23	C24	1.382871
C23	H40	1.080780
C24	C25	1.508549
C26	H42	1.100000
C26	H41	1.100867
C26	C27	1.507335
C27	H44	1.101008
C27	H43	1.099645
C28	H47	1.098011
C28	H46	1.097005
C28	H45	1.088326

Total SCF energy

	Value	Units
Total Energy	-1466.63579460	Eh
Nuclear Repulsion	2896.30645159	Eh
Electronic Energy	-4362.94224619	Eh
One Electron Energy	-7771.48864467	Eh
Two Electron Energy	3408.54639848	Eh
Potential Energy	-2927.55601587	Eh
Kinetic Energy	1460.92022127	Eh
Virial Ratio	2.00391231
Dispersion correction	-0.029031180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.05770	-49.44438	2.61332
y	26.87155	-25.81190	1.05965
z	10.21738	-10.01124	0.20614
μ [Debye]			7.18694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6357946	Eh
Final Single Point Energy	-1466.66482578
Nuclear Repulsion	2896.30645159	Eh
Dispersion correction	-0.029031180	Eh

Report data

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