bicyclopyrone_CONF561_octanol

Title:	bicyclopyrone_CONF561_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377089
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_CONF561_octanol
F	-5.193460	-1.060918	-0.700217
F	-4.300541	-3.012938	-0.710016
F	-5.173005	-2.240903	1.099859
O	0.984274	-2.198246	-0.385352
O	3.173044	1.451703	1.617067
O	0.707397	1.272635	1.872114
O	0.353561	1.323715	-1.357779
O	0.699633	4.879189	-0.746590
N	-2.487061	-0.725296	-0.610925
C	3.317436	-1.870183	-0.754581
C	4.410043	-0.094197	0.324420
C	4.409691	-1.618229	0.280955
C	3.661206	-0.856916	-1.874415
C	4.425258	0.284478	-1.175550
C	1.971279	-1.516172	-0.168199
C	3.117643	0.369736	0.903075
C	1.927287	-0.296444	0.639110
C	0.699058	0.283097	1.127371
C	-0.643303	-0.303249	0.826000
C	-1.277163	-0.229426	-0.419871
C	-1.338746	-0.872390	1.879103
C	-0.628513	0.368561	-1.641778
C	-2.601959	-1.405507	1.667529
C	-3.120992	-1.311422	0.392425
C	-4.456207	-1.904052	0.023892
C	-0.145578	2.617073	-1.080570
C	1.060802	3.536938	-0.958040
C	0.293605	5.167930	0.570123
H	3.283414	-2.897039	-1.118465
H	5.241331	0.342463	0.878256
H	4.212183	-2.081149	1.249584
H	5.373192	-1.986628	-0.076333
H	4.290925	-1.346888	-2.616983
H	2.772424	-0.503718	-2.399432
H	3.990166	1.266748	-1.363501
H	5.462095	0.326880	-1.510213
H	-0.894218	-0.926740	2.864843
H	-0.143538	-0.436863	-2.201392
H	-1.414787	0.771674	-2.291027
H	-3.139372	-1.868834	2.482279
H	-0.746420	2.620996	-0.162539
H	-0.794814	2.961848	-1.895682
H	1.727648	3.178843	-0.161782
H	1.626960	3.506054	-1.892647
H	0.162750	6.247642	0.646648
H	-0.655682	4.694872	0.842803
H	1.046544	4.862570	1.307023
H	2.236866	1.659871	1.918281

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	1.333698
F2	C25	1.338836
F3	C25	1.336029
O4	C15	1.219245
O5	C16	1.297500
O5	H48	1.005233
O6	C18	1.238506
O7	C22	1.399087
O7	C26	1.413775
O8	C28	1.407822
O8	C27	1.405984
N9	C20	1.321454
N9	C24	1.323678
C10	C13	1.548843
C10	H29	1.089955
C10	C15	1.510399
C10	C12	1.526053
C11	C16	1.490092
C11	H30	1.090159
C11	C14	1.547106
C11	C12	1.524652
C12	H31	1.091580
C12	H32	1.091653
C13	H33	1.089966
C13	H34	1.091020
C13	C14	1.541093
C14	H35	1.090635
C14	H36	1.090334
C15	C17	1.463359
C16	C17	1.389396
C17	C18	1.443195
C18	C19	1.495513
C19	C20	1.399794
C19	C21	1.384409
C20	C22	1.507114
C21	C23	1.387330
C21	H37	1.082701
C22	H39	1.096472
C22	H38	1.094110
C23	H40	1.080418
C23	C24	1.379905
C24	C25	1.506594
C26	H42	1.097627
C26	H41	1.097182
C26	C27	1.522011
C27	H43	1.098609
C27	H44	1.093151
C28	H45	1.090301
C28	H46	1.095118
C28	H47	1.096897

Solvation input


CPCM Dielectric	-0.03493217Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66019028	Eh
Nuclear Repulsion	2864.35610639	Eh
Electronic Energy	-4331.01629667	Eh
One Electron Energy	-7707.18269327	Eh
Two Electron Energy	3376.16639660	Eh
Potential Energy	-2927.48068432	Eh
Kinetic Energy	1460.82049403	Eh
Virial Ratio	2.00399755
Dispersion correction	-0.028345436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.37246	-42.35299	3.01947
y	24.98630	-24.66434	0.32197
z	-4.97107	5.96889	0.99781
μ [Debye]			8.12442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66019028	Eh
Final Single Point Energy	-1466.68853572
CPCM Dielectric	-0.03493217	Eh
Nuclear Repulsion	2864.35610639	Eh
Dispersion correction	-0.028345436	Eh

Report data

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