bicyclopyrone_CONF1624_water

Title:	bicyclopyrone_CONF1624_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377010
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_CONF1624_water
F	-5.150910	-1.024769	0.454013
F	-5.266143	-1.326903	-1.670225
F	-4.758889	-2.968450	-0.376996
O	3.335217	0.827301	-2.120870
O	0.915701	-1.547848	1.147297
O	0.877618	0.767979	-2.334772
O	-0.162568	2.195447	0.110199
O	1.160057	3.892880	2.062675
N	-2.850942	-0.020021	-0.539036
C	4.478864	-0.316584	-0.397332
C	3.291245	-1.549501	1.200900
C	4.337368	-1.747176	0.111202
C	4.592002	0.507491	0.909929
C	3.832103	-0.319363	1.964207
C	3.213955	0.055014	-1.087853
C	1.949791	-1.198069	0.597337
C	1.974829	-0.385787	-0.619998
C	0.796777	0.023794	-1.345740
C	-0.568474	-0.476591	-1.015124
C	-1.605550	0.402957	-0.692811
C	-0.865728	-1.819123	-1.179221
C	-1.381603	1.883536	-0.509042
C	-2.172720	-2.253094	-1.030156
C	-3.123804	-1.303185	-0.710908
C	-4.578960	-1.660319	-0.569232
C	-0.132095	1.887157	1.491859
C	1.116795	2.483159	2.097780
C	0.319189	4.509939	3.012475
H	5.321948	-0.155183	-1.068383
H	3.160389	-2.413423	1.852259
H	4.041196	-2.455957	-0.663506
H	5.279625	-2.089845	0.541585
H	5.645856	0.605684	1.168403
H	4.196325	1.517544	0.798183
H	3.041756	0.246102	2.457981
H	4.510245	-0.663654	2.744884
H	-0.088983	-2.526561	-1.438686
H	-1.378124	2.370848	-1.487490
H	-2.231146	2.291890	0.050104
H	-2.419341	-3.296394	-1.163107
H	-0.112664	0.804955	1.661096
H	-1.034958	2.266445	1.987611
H	1.207671	2.110361	3.126502
H	1.993329	2.129858	1.547562
H	0.523655	4.153344	4.028561
H	0.513302	5.581648	2.980211
H	-0.744940	4.354612	2.807819
H	2.405023	1.017225	-2.461623

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	1.333447
F2	C25	1.339990
F3	C25	1.334367
O4	H48	1.008685
O4	C15	1.295475
O5	C16	1.222352
O6	C18	1.240375
O7	C26	1.415965
O7	C22	1.402424
O8	C27	1.410821
O8	C28	1.410653
N9	C20	1.324220
N9	C24	1.323066
C10	H29	1.089564
C10	C12	1.524868
C10	C13	1.549462
C10	C15	1.488254
C11	C16	1.512379
C11	C14	1.545446
C11	H30	1.089841
C11	C12	1.523447
C12	H32	1.091100
C12	H31	1.090991
C13	H33	1.089522
C13	H34	1.090529
C13	C14	1.540336
C14	H36	1.089894
C14	H35	1.090051
C15	C17	1.395932
C16	C17	1.463671
C17	C18	1.443005
C18	C19	1.491175
C19	C20	1.397504
C19	C21	1.384803
C20	C22	1.508654
C21	H37	1.082185
C21	C23	1.385200
C22	H38	1.093090
C22	H39	1.095956
C23	H40	1.080265
C23	C24	1.381596
C24	C25	1.505024
C26	H41	1.095527
C26	H42	1.097630
C26	C27	1.510657
C27	H43	1.097955
C27	H44	1.093560
C28	H46	1.089624
C28	H45	1.096083
C28	H47	1.094706

Solvation input


CPCM Dielectric	-0.04847948Eh
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	-1466.65717047	Eh
Nuclear Repulsion	2850.67560531	Eh
Electronic Energy	-4317.33277578	Eh
One Electron Energy	-7680.15382966	Eh
Two Electron Energy	3362.82105387	Eh
Potential Energy	-2927.48906720	Eh
Kinetic Energy	1460.83189673	Eh
Virial Ratio	2.00398764
Dispersion correction	-0.027670298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.28793	-42.94389	3.34405
y	19.99141	-21.12572	-1.13431
z	20.10859	-19.24619	0.86240
μ [Debye]			9.23937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65717047	Eh
Final Single Point Energy	-1466.68484077
CPCM Dielectric	-0.04847948	Eh
Nuclear Repulsion	2850.67560531	Eh
Dispersion correction	-0.027670298	Eh

Report data

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