bicyclopyrone_CONF540_water

Title:	bicyclopyrone_CONF540_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377000
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_CONF540_water
F	-5.046714	-2.682737	1.009484
F	-5.535171	-0.783408	0.130045
F	-4.693079	-2.340871	-1.085784
O	0.924514	-2.114205	-0.377436
O	3.004967	1.501891	1.789456
O	0.537193	1.323116	1.922397
O	0.209423	1.315474	-1.434415
O	1.715878	3.423524	-0.329389
N	-2.619752	-0.707547	-0.587419
C	3.246682	-1.699479	-0.733639
C	4.290638	0.046475	0.439155
C	4.319532	-1.473234	0.328186
C	3.583396	-0.629431	-1.801045
C	4.317149	0.493011	-1.042090
C	1.888893	-1.399580	-0.147874
C	2.981518	0.464402	1.011038
C	1.802576	-0.199901	0.682494
C	0.556651	0.348999	1.155137
C	-0.775755	-0.250638	0.838437
C	-1.403685	-0.215446	-0.411571
C	-1.474471	-0.790980	1.906519
C	-0.753921	0.323921	-1.659088
C	-2.736990	-1.326907	1.708905
C	-3.255616	-1.261756	0.432440
C	-4.635229	-1.775698	0.119834
C	-0.323984	2.615700	-1.262332
C	0.790793	3.620564	-1.371853
C	2.813959	4.300124	-0.415261
H	3.239921	-2.709251	-1.142799
H	5.105185	0.473020	1.023873
H	4.118812	-1.982682	1.272061
H	5.293985	-1.804907	-0.033541
H	4.231618	-1.072784	-2.556221
H	2.693990	-0.269685	-2.319989
H	3.865005	1.474133	-1.190149
H	5.356815	0.568990	-1.359832
H	-1.030846	-0.818901	2.893298
H	-0.251931	-0.503662	-2.167844
H	-1.541632	0.674234	-2.335528
H	-3.278924	-1.764979	2.534411
H	-0.838874	2.710448	-0.298228
H	-1.058443	2.837595	-2.045273
H	1.281079	3.526798	-2.350785
H	0.352422	4.626457	-1.328819
H	3.360161	4.183329	-1.358139
H	2.507414	5.349308	-0.331226
H	3.493584	4.073626	0.405104
H	2.052951	1.695627	2.054575

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	1.335484
F2	C25	1.339641
F3	C25	1.332772
O4	C15	1.222053
O5	C16	1.297254
O5	H48	1.007053
O6	C18	1.240149
O7	C22	1.400602
O7	C26	1.415882
O8	C28	1.407687
O8	C27	1.407600
N9	C24	1.323474
N9	C20	1.323595
C10	C15	1.508858
C10	C13	1.548462
C10	H29	1.089540
C10	C12	1.526324
C11	C16	1.488458
C11	C12	1.524029
C11	H30	1.089643
C11	C14	1.547315
C12	H32	1.091060
C12	H31	1.091204
C13	H33	1.089516
C13	H34	1.090763
C13	C14	1.540871
C14	H35	1.090393
C14	H36	1.089788
C15	C17	1.461572
C16	C17	1.392531
C17	C18	1.441184
C18	C19	1.495048
C19	C20	1.399305
C19	C21	1.385992
C20	C22	1.506456
C21	C23	1.385721
C21	H37	1.082273
C22	H39	1.095801
C22	H38	1.093490
C23	C24	1.379341
C23	H40	1.080305
C24	C25	1.505055
C26	H41	1.097080
C26	C27	1.504817
C26	H42	1.096204
C27	H43	1.098854
C27	H44	1.098108
C28	H46	1.096275
C28	H45	1.095900
C28	H47	1.089124

Solvation input


CPCM Dielectric	-0.04477240Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65789240	Eh
Nuclear Repulsion	2894.54847825	Eh
Electronic Energy	-4361.20637065	Eh
One Electron Energy	-7769.56060596	Eh
Two Electron Energy	3408.35423531	Eh
Potential Energy	-2927.49809764	Eh
Kinetic Energy	1460.84020525	Eh
Virial Ratio	2.00398243
Dispersion correction	-0.028978184	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.87379	-47.61240	3.26139
y	25.30080	-23.88106	1.41974
z	-10.18946	10.12501	-0.06445
μ [Debye]			9.04269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6578924	Eh
Final Single Point Energy	-1466.68687058
CPCM Dielectric	-0.0447724	Eh
Nuclear Repulsion	2894.54847825	Eh
Dispersion correction	-0.028978184	Eh

Report data

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