bicyclopyrone_CONF598_gas

Title:	bicyclopyrone_CONF598_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377190
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_CONF598_gas
F	-4.948020	-2.881995	1.101844
F	-5.554917	-0.828232	0.885420
F	-5.071919	-1.992659	-0.856770
O	0.899674	-1.740942	-0.974460
O	2.907031	1.403645	1.885902
O	0.446250	1.425232	1.675464
O	-0.245557	1.646290	-1.268717
O	2.319109	2.946817	-0.854328
N	-3.018703	-0.217093	-0.174510
C	3.275730	-1.659738	-0.787697
C	4.261052	-0.137891	0.700909
C	4.141594	-1.641239	0.469111
C	3.937663	-0.581463	-1.677942
C	4.643078	0.383000	-0.702590
C	1.859968	-1.234344	-0.439596
C	2.915777	0.399381	1.066064
C	1.756664	-0.151248	0.545552
C	0.496579	0.422183	0.954985
C	-0.799804	-0.261750	0.672558
C	-1.808100	0.303962	-0.107519
C	-1.089215	-1.430332	1.355177
C	-1.593887	1.545127	-0.922349
C	-2.360001	-1.975752	1.285284
C	-3.294449	-1.308155	0.515938
C	-4.727190	-1.759683	0.408102
C	0.085412	2.861395	-1.876460
C	1.587387	2.951409	-2.047116
C	2.161975	4.093223	-0.063364
H	3.227074	-2.630699	-1.280195
H	4.984435	0.148308	1.465428
H	3.703780	-2.179414	1.311951
H	5.125077	-2.074077	0.272559
H	4.657209	-1.053359	-2.347780
H	3.208378	-0.075337	-2.311295
H	4.357252	1.422535	-0.850913
H	5.727314	0.325165	-0.810402
H	-0.326834	-1.910862	1.954999
H	-2.244611	1.494726	-1.804695
H	-1.918818	2.418535	-0.335587
H	-2.600689	-2.882668	1.819658
H	-0.294241	3.710602	-1.288463
H	-0.374964	2.945755	-2.872473
H	1.933723	2.091660	-2.625066
H	1.802819	3.852803	-2.641219
H	2.312963	5.014864	-0.640432
H	1.179850	4.148389	0.417965
H	2.916843	4.055932	0.720214
H	1.938931	1.680153	1.978969

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	1.337770
F2	C25	1.334378
F3	C25	1.331547
O4	C15	1.210325
O5	C16	1.296440
O5	H48	1.011106
O6	C18	1.236014
O7	C22	1.395779
O7	C26	1.398346
O8	C28	1.401628
O8	C27	1.399350
N9	C20	1.319676
N9	C24	1.320292
C10	C15	1.518722
C10	C13	1.547052
C10	H29	1.089811
C10	C12	1.526312
C11	H30	1.090726
C11	C12	1.525797
C11	C16	1.493909
C11	C14	1.545018
C12	H31	1.091647
C12	H32	1.092346
C13	H33	1.090466
C13	H34	1.090484
C13	C14	1.542437
C14	H36	1.091117
C14	H35	1.088269
C15	C17	1.467748
C16	C17	1.384799
C17	C18	1.443701
C18	C19	1.492695
C19	C20	1.394708
C19	C21	1.383948
C20	C22	1.500109
C21	C23	1.384653
C21	H37	1.082553
C22	H39	1.101232
C22	H38	1.097505
C23	H40	1.079807
C23	C24	1.382307
C24	C25	1.506072
C26	H41	1.100468
C26	C27	1.514317
C26	H42	1.100502
C27	H44	1.100854
C27	H43	1.092311
C28	H45	1.097828
C28	H47	1.088674
C28	H46	1.095121

Total SCF energy

	Value	Units
Total Energy	-1466.63490619	Eh
Nuclear Repulsion	2890.63823239	Eh
Electronic Energy	-4357.27313858	Eh
One Electron Energy	-7760.11931309	Eh
Two Electron Energy	3402.84617451	Eh
Potential Energy	-2927.56450805	Eh
Kinetic Energy	1460.92960187	Eh
Virial Ratio	2.00390526
Dispersion correction	-0.029068057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.86519	-49.39477	2.47042
y	24.19997	-23.32711	0.87286
z	-10.64784	10.60679	-0.04105
μ [Debye]			6.66055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63490619	Eh
Final Single Point Energy	-1466.66397424
Nuclear Repulsion	2890.63823239	Eh
Dispersion correction	-0.029068057	Eh

Report data

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