bicyclopyrone_CONF1529_gas

Title:	bicyclopyrone_CONF1529_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377215
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_CONF1529_gas
F	-4.396706	-2.335889	0.992706
F	-5.277597	-0.757409	-0.168100
F	-4.899267	-2.673059	-1.075461
O	3.372314	1.101691	-1.895688
O	0.932584	-2.168653	0.441982
O	0.956490	0.880737	-2.377749
O	0.414836	1.561078	0.686488
O	0.875885	4.175235	1.820755
N	-2.420148	-0.565870	0.286843
C	4.439877	-0.196473	-0.227215
C	3.220386	-1.789780	0.991687
C	4.421241	-1.695771	0.054887
C	4.288786	0.416940	1.185083
C	3.455365	-0.615533	1.971109
C	3.224964	0.155967	-1.020257
C	1.942360	-1.536494	0.217724
C	2.010022	-0.461606	-0.777116
C	0.847196	0.051645	-1.466949
C	-0.530419	-0.427192	-1.147626
C	-1.196957	-0.135641	0.047426
C	-1.214755	-1.141267	-2.114338
C	-0.558390	0.669097	1.151688
C	-2.492753	-1.609556	-1.850042
C	-3.038571	-1.305402	-0.618191
C	-4.412687	-1.773463	-0.212323
C	-0.088548	2.771205	0.167667
C	-0.339759	3.811018	1.237045
C	0.727014	5.096188	2.860148
H	5.331201	0.155135	-0.747501
H	3.128014	-2.748329	1.501821
H	4.323561	-2.306181	-0.844750
H	5.338519	-1.998709	0.564755
H	5.279515	0.542191	1.623677
H	3.822113	1.401692	1.163281
H	2.520510	-0.192640	2.339950
H	4.002314	-0.974828	2.843326
H	-0.745754	-1.357231	-3.065335
H	-1.356401	1.161448	1.720218
H	-0.064548	-0.018882	1.843562
H	-3.029555	-2.189451	-2.586036
H	-1.013575	2.613264	-0.402032
H	0.657142	3.148499	-0.534970
H	-0.835098	4.675218	0.765760
H	-1.045767	3.426818	1.991301
H	0.267388	6.035736	2.525286
H	0.115003	4.701576	3.682126
H	1.717864	5.323055	3.251953
H	2.466423	1.240704	-2.318016

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	1.329915
F2	C25	1.335062
F3	C25	1.338298
O4	H48	1.009120
O4	C15	1.297107
O5	C16	1.212256
O6	C18	1.236485
O7	C22	1.399718
O7	C26	1.409602
O8	C28	1.396658
O8	C27	1.396840
N9	C24	1.322286
N9	C20	1.318565
C10	C12	1.525721
C10	H29	1.090314
C10	C13	1.547155
C10	C15	1.493032
C11	C14	1.547042
C11	H30	1.089764
C11	C16	1.515428
C11	C12	1.525937
C12	H31	1.091553
C12	H32	1.092308
C13	H34	1.089952
C13	H33	1.090686
C13	C14	1.542215
C14	H35	1.090338
C14	H36	1.090417
C15	C17	1.384413
C16	C17	1.466175
C17	C18	1.446188
C18	C19	1.493009
C19	C21	1.383022
C19	C20	1.399080
C20	C22	1.508233
C21	H37	1.082126
C21	C23	1.386516
C22	H39	1.093565
C22	H38	1.096566
C23	C24	1.381262
C23	H40	1.079871
C24	C25	1.507317
C26	H42	1.091835
C26	H41	1.097806
C26	C27	1.512576
C27	H44	1.102252
C27	H43	1.101958
C28	H47	1.089387
C28	H45	1.098244
C28	H46	1.098146

Total SCF energy

	Value	Units
Total Energy	-1466.63427137	Eh
Nuclear Repulsion	2852.13705441	Eh
Electronic Energy	-4318.77132579	Eh
One Electron Energy	-7682.83784942	Eh
Two Electron Energy	3364.06652363	Eh
Potential Energy	-2927.55669252	Eh
Kinetic Energy	1460.92242115	Eh
Virial Ratio	2.00390976
Dispersion correction	-0.026886252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.48392	-40.62826	1.85566
y	26.75968	-25.99275	0.76693
z	14.62933	-14.52093	0.10840
μ [Debye]			5.11110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.63427137	Eh
Final Single Point Energy	-1466.66115762
Nuclear Repulsion	2852.13705441	Eh
Dispersion correction	-0.026886252	Eh

Report data

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