bicyclopyrone_CONF625_water

Title:	bicyclopyrone_CONF625_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376988
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_CONF625_water
F	-4.999605	-1.593749	1.152490
F	-5.398975	-1.481715	-0.955328
F	-4.600531	-3.292440	-0.106430
O	0.726714	-1.046580	1.560915
O	3.119924	1.069938	-1.887941
O	0.624173	1.001773	-2.038442
O	-0.361858	2.050289	0.710808
O	2.306300	3.226022	0.485447
N	-2.971520	-0.173019	0.029818
C	3.111949	-1.128337	1.552040
C	4.291719	0.051776	-0.100891
C	4.055776	0.062650	1.405512
C	3.771192	-2.209699	0.661479
C	4.609570	-1.435675	-0.374419
C	1.763903	-0.757262	0.983910
C	3.013813	0.389670	-0.787473
C	1.789157	-0.040827	-0.290803
C	0.595496	0.285706	-1.028517
C	-0.713730	-0.345003	-0.685400
C	-1.786239	0.380552	-0.164700
C	-0.909373	-1.676945	-1.005719
C	-1.652350	1.827386	0.205080
C	-2.153808	-2.252197	-0.805940
C	-3.147442	-1.446448	-0.285925
C	-4.539849	-1.960321	-0.045662
C	-0.102866	3.417788	0.950583
C	1.320975	3.593106	1.424046
C	2.397222	4.091709	-0.624007
H	2.980403	-1.459951	2.581537
H	5.081263	0.722460	-0.438913
H	3.639040	1.001161	1.773962
H	4.992688	-0.121151	1.933596
H	4.407799	-2.841690	1.279780
H	3.033925	-2.864688	0.196113
H	4.397207	-1.728728	-1.402321
H	5.675807	-1.591754	-0.210657
H	-0.097861	-2.269267	-1.408956
H	-1.839483	2.448543	-0.682632
H	-2.423298	2.084051	0.940324
H	-2.320043	-3.290924	-1.051036
H	-0.767410	3.805211	1.733707
H	-0.299334	4.010713	0.047781
H	1.441895	4.641276	1.727517
H	1.491647	2.977237	2.310288
H	1.570448	3.967796	-1.330131
H	2.426090	5.142697	-0.315143
H	3.325928	3.868389	-1.147264
H	2.193353	1.226528	-2.237862

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	1.334661
F2	C25	1.339647
F3	C25	1.334884
O4	C15	1.221639
O5	C16	1.298096
O5	H48	1.002746
O6	C18	1.238355
O7	C26	1.412311
O7	C22	1.403858
O8	C28	1.410166
O8	C27	1.409462
N9	C24	1.323731
N9	C20	1.322562
C10	C13	1.548239
C10	C15	1.509204
C10	H29	1.089558
C10	C12	1.526673
C11	H30	1.089704
C11	C12	1.524807
C11	C16	1.489500
C11	C14	1.545431
C12	H31	1.090975
C12	H32	1.091082
C13	H33	1.089485
C13	H34	1.090476
C13	C14	1.541128
C14	H35	1.089753
C14	H36	1.089972
C15	C17	1.462467
C16	C17	1.389889
C17	C18	1.440719
C18	C19	1.493183
C19	C21	1.383817
C19	C20	1.395648
C20	C22	1.499331
C21	H37	1.082588
C21	C23	1.385440
C22	H38	1.099494
C22	H39	1.095820
C23	C24	1.380926
C23	H40	1.080120
C24	C25	1.503526
C26	C27	1.510704
C26	H41	1.097724
C26	H42	1.097821
C27	H44	1.092634
C27	H43	1.097896
C28	H46	1.095813
C28	H45	1.094313
C28	H47	1.089112

Solvation input


CPCM Dielectric	-0.04842175Eh
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	-1466.65768495	Eh
Nuclear Repulsion	2885.76854904	Eh
Electronic Energy	-4352.42623399	Eh
One Electron Energy	-7752.13198630	Eh
Two Electron Energy	3399.70575232	Eh
Potential Energy	-2927.51615566	Eh
Kinetic Energy	1460.85847071	Eh
Virial Ratio	2.00396973
Dispersion correction	-0.028617089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.31778	-46.78809	3.52969
y	24.19961	-23.35213	0.84749
z	3.94963	-4.56202	-0.61238
μ [Debye]			9.35713

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65768495	Eh
Final Single Point Energy	-1466.68630204
CPCM Dielectric	-0.04842175	Eh
Nuclear Repulsion	2885.76854904	Eh
Dispersion correction	-0.028617089	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License