bicyclopyrone_CONF626_water

Title:	bicyclopyrone_CONF626_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376987
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_CONF626_water
F	-4.906400	-2.722317	-0.883642
F	-4.448014	-2.488721	1.206060
F	-5.326913	-0.862494	0.115374
O	1.087164	-2.348901	0.117177
O	3.129320	1.673855	-1.210490
O	0.714422	1.309227	-1.780061
O	0.257345	1.430934	1.376811
O	-0.243496	4.911985	0.699324
N	-2.422692	-0.785958	0.686494
C	3.361773	-1.929945	0.692831
C	4.356849	0.093413	0.053051
C	4.015591	-0.699165	1.310542
C	4.331726	-2.297168	-0.456888
C	5.015450	-0.974451	-0.851676
C	2.019295	-1.557497	0.108627
C	3.085689	0.536152	-0.583228
C	1.934994	-0.239587	-0.515483
C	0.712553	0.304345	-1.057843
C	-0.615787	-0.318458	-0.782297
C	-1.216887	-0.285030	0.480619
C	-1.325358	-0.863020	-1.837784
C	-0.527760	0.308597	1.682846
C	-2.581281	-1.405915	-1.610474
C	-3.073329	-1.346070	-0.322551
C	-4.441774	-1.864228	0.027962
C	-0.492401	2.602040	1.123872
C	0.494390	3.730942	0.907094
C	0.585650	6.018854	0.430912
H	3.219990	-2.754918	1.390599
H	5.001571	0.956044	0.220097
H	3.366793	-0.157987	2.001265
H	4.927207	-0.972497	1.843877
H	5.063367	-3.015157	-0.087355
H	3.819493	-2.771513	-1.294234
H	4.916686	-0.741998	-1.911818
H	6.081629	-1.001485	-0.628027
H	-0.899663	-0.885947	-2.832506
H	-1.284461	0.539912	2.440581
H	0.141905	-0.438748	2.117866
H	-3.140362	-1.845490	-2.423778
H	-1.146149	2.828298	1.975907
H	-1.132310	2.485516	0.239698
H	1.150524	3.827558	1.783364
H	1.137527	3.511421	0.043989
H	1.176830	5.876281	-0.481230
H	-0.051727	6.892299	0.295419
H	1.279289	6.221777	1.255406
H	2.234031	1.824405	-1.631577

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	1.335371
F2	C25	1.333396
F3	C25	1.339620
O4	C15	1.222809
O5	H48	1.000761
O5	C16	1.299896
O6	C18	1.237494
O7	C22	1.403456
O7	C26	1.413360
O8	C27	1.408015
O8	C28	1.408789
N9	C20	1.321847
N9	C24	1.324849
C10	C12	1.524423
C10	H29	1.089754
C10	C15	1.510715
C10	C13	1.548391
C11	C12	1.525097
C11	H30	1.089818
C11	C16	1.488864
C11	C14	1.546810
C12	H31	1.091289
C12	H32	1.090963
C13	H33	1.089661
C13	H34	1.090199
C13	C14	1.540427
C14	H35	1.089812
C14	H36	1.089719
C15	C17	1.460653
C16	C17	1.389410
C17	C18	1.443738
C18	C19	1.492748
C19	C20	1.399069
C19	C21	1.383507
C20	C22	1.507527
C21	H37	1.082226
C21	C23	1.386992
C22	H38	1.095566
C22	H39	1.093718
C23	C24	1.380014
C23	H40	1.080399
C24	C25	1.504656
C26	C27	1.514981
C26	H41	1.097517
C26	H42	1.097645
C27	H44	1.098529
C27	H43	1.098952
C28	H46	1.089731
C28	H47	1.096405
C28	H45	1.096277

Solvation input


CPCM Dielectric	-0.04402225Eh
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	-1466.65639750	Eh
Nuclear Repulsion	2832.82344493	Eh
Electronic Energy	-4299.47984244	Eh
One Electron Energy	-7644.60992341	Eh
Two Electron Energy	3345.13008097	Eh
Potential Energy	-2927.48025495	Eh
Kinetic Energy	1460.82385745	Eh
Virial Ratio	2.00399264
Dispersion correction	-0.026772281	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.69957	-43.82258	3.87699
y	24.70186	-23.99907	0.70279
z	3.83333	-4.35120	-0.51788
μ [Debye]			10.10127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6563975	Eh
Final Single Point Energy	-1466.68316978
CPCM Dielectric	-0.04402225	Eh
Nuclear Repulsion	2832.82344493	Eh
Dispersion correction	-0.026772281	Eh

Report data

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