bicyclopyrone_CONF617_water

Title:	bicyclopyrone_CONF617_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376990
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_CONF617_water
F	-5.324442	-0.911956	-0.135792
F	-4.410682	-2.517961	-1.227405
F	-4.911287	-2.781419	0.849125
O	1.060941	-2.385067	-0.027128
O	3.129277	1.532611	1.553401
O	0.676355	1.244432	1.934936
O	0.391505	1.297662	-1.281784
O	0.116316	4.771653	-0.454517
N	-2.389876	-0.836290	-0.641317
C	3.330081	-1.931285	-0.607943
C	4.371140	-0.013012	0.261525
C	4.471253	-1.532923	0.323653
C	3.524565	-0.985381	-1.818138
C	4.244300	0.256389	-1.257599
C	2.008198	-1.615916	0.046083
C	3.096248	0.408758	0.902626
C	1.932072	-0.334137	0.745093
C	0.694481	0.232938	1.220151
C	-0.631094	-0.366860	0.884169
C	-1.189157	-0.337889	-0.398850
C	-1.382861	-0.896821	1.918203
C	-0.466043	0.232590	-1.593048
C	-2.632165	-1.436179	1.652882
C	-3.077402	-1.386949	0.347758
C	-4.433913	-1.908520	-0.042011
C	-0.279441	2.512886	-1.014586
C	0.777544	3.574425	-0.789641
C	1.014618	5.831773	-0.222579
H	3.342329	-2.982465	-0.894156
H	5.209679	0.513627	0.715917
H	4.374983	-1.934117	1.333749
H	5.429324	-1.862958	-0.080868
H	4.140518	-1.486147	-2.564370
H	2.579889	-0.737345	-2.303815
H	3.717062	1.185976	-1.473779
H	5.246350	0.352519	-1.675098
H	-0.992610	-0.914381	2.927461
H	0.150119	-0.551630	-2.042526
H	-1.210213	0.521071	-2.343950
H	-3.220705	-1.866339	2.450248
H	-0.920879	2.429162	-0.128191
H	-0.922925	2.788022	-1.859756
H	1.459263	3.264991	0.014100
H	1.384153	3.700320	-1.697128
H	1.691462	5.619689	0.613178
H	1.625630	6.052547	-1.105381
H	0.431995	6.719225	0.022870
H	2.204933	1.711095	1.897448

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	1.339767
F2	C25	1.333085
F3	C25	1.335650
O4	C15	1.222395
O5	C16	1.299094
O5	H48	1.002316
O6	C18	1.238695
O7	C22	1.402374
O7	C26	1.413624
O8	C28	1.408757
O8	C27	1.408150
N9	C20	1.322467
N9	C24	1.324457
C10	H29	1.089517
C10	C13	1.548267
C10	C15	1.508172
C10	C12	1.526053
C11	C16	1.488036
C11	H30	1.089481
C11	C14	1.548032
C11	C12	1.524471
C12	H32	1.091082
C12	H31	1.091109
C13	H33	1.089508
C13	H34	1.090787
C13	C14	1.540849
C14	H35	1.090342
C14	H36	1.089794
C15	C17	1.461974
C16	C17	1.389970
C17	C18	1.441834
C18	C19	1.493248
C19	C20	1.399433
C19	C21	1.383921
C20	C22	1.508128
C21	H37	1.082223
C21	C23	1.386385
C22	H39	1.095839
C22	H38	1.093932
C23	H40	1.080375
C23	C24	1.379858
C24	C25	1.504685
C26	C27	1.514821
C26	H42	1.097308
C26	H41	1.097337
C27	H43	1.098403
C27	H44	1.098798
C28	H46	1.096091
C28	H45	1.096169
C28	H47	1.089617

Solvation input


CPCM Dielectric	-0.04394887Eh
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	-1466.65605048	Eh
Nuclear Repulsion	2858.58461065	Eh
Electronic Energy	-4325.24066113	Eh
One Electron Energy	-7696.06806353	Eh
Two Electron Energy	3370.82740239	Eh
Potential Energy	-2927.48293701	Eh
Kinetic Energy	1460.82688653	Eh
Virial Ratio	2.00399032
Dispersion correction	-0.027962160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.35378	-43.53787	3.81591
y	26.97597	-26.15943	0.81654
z	-7.48228	7.79110	0.30882
μ [Debye]			9.94985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65605048	Eh
Final Single Point Energy	-1466.68401264
CPCM Dielectric	-0.04394887	Eh
Nuclear Repulsion	2858.58461065	Eh
Dispersion correction	-0.027962160	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License