bicyclopyrone_CONF839_water

Title:	bicyclopyrone_CONF839_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376951
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_CONF839_water
F	-4.723142	-3.433361	-0.336037
F	-4.845096	-2.016311	1.277912
F	-5.526699	-1.468242	-0.685639
O	0.750699	-1.587140	1.134513
O	2.960610	1.217412	-1.924723
O	0.600936	0.598637	-2.393350
O	-0.460881	2.018758	0.192539
O	1.750233	4.840885	0.784175
N	-2.809731	-0.577687	0.330003
C	3.004588	-0.928714	1.541955
C	4.077047	0.517686	0.041321
C	3.646225	0.454133	1.502201
C	4.026589	-1.809697	0.781926
C	4.770445	-0.848805	-0.165012
C	1.702420	-0.909227	0.775074
C	2.855586	0.559588	-0.810263
C	1.685123	-0.091216	-0.435329
C	0.528208	0.041314	-1.289790
C	-0.793956	-0.551277	-0.926381
C	-1.627454	-0.043674	0.074766
C	-1.246279	-1.619662	-1.681768
C	-1.229819	1.113102	0.941070
C	-2.477291	-2.188280	-1.396717
C	-3.209468	-1.627847	-0.369577
C	-4.578537	-2.143180	-0.020138
C	0.252481	2.927879	1.003090
C	1.063258	3.829392	0.084006
C	2.866600	4.382265	1.517985
H	2.809266	-1.298068	2.548461
H	4.722692	1.360504	-0.205936
H	2.967688	1.259670	1.789535
H	4.518663	0.496151	2.155947
H	4.714698	-2.255511	1.499525
H	3.547868	-2.633132	0.251092
H	4.752528	-1.174312	-1.204945
H	5.817389	-0.748629	0.120646
H	-0.634944	-2.026728	-2.476741
H	-2.129903	1.589171	1.345638
H	-0.660902	0.730741	1.800349
H	-2.837825	-3.032181	-1.967370
H	0.901807	2.380614	1.699404
H	-0.436157	3.534356	1.606463
H	1.760680	3.225534	-0.510213
H	0.389490	4.333156	-0.613403
H	2.586604	3.798288	2.399963
H	3.536749	3.771352	0.900939
H	3.420193	5.257890	1.857085
H	2.082828	1.126400	-2.408131

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	1.336140
F2	C25	1.331196
F3	C25	1.340688
O4	C15	1.222512
O5	C16	1.298377
O5	H48	1.006215
O6	C18	1.238444
O7	C22	1.404200
O7	C26	1.411517
O8	C28	1.412475
O8	C27	1.409003
N9	C20	1.322155
N9	C24	1.323646
C10	C13	1.548632
C10	C12	1.524974
C10	H29	1.089783
C10	C15	1.511333
C11	C16	1.489603
C11	H30	1.090108
C11	C14	1.546180
C11	C12	1.524407
C12	H32	1.091008
C12	H31	1.091725
C13	H33	1.089584
C13	H34	1.090414
C13	C14	1.540561
C14	H35	1.089833
C14	H36	1.089829
C15	C17	1.460998
C16	C17	1.390721
C17	C18	1.444341
C18	C19	1.493770
C19	C20	1.398097
C19	C21	1.384432
C20	C22	1.498909
C21	H37	1.082319
C21	C23	1.385630
C22	H38	1.095659
C22	H39	1.099194
C23	C24	1.380284
C23	H40	1.080647
C24	C25	1.504003
C26	H42	1.098224
C26	H41	1.098170
C26	C27	1.521447
C27	H44	1.092758
C27	H43	1.097332
C28	H45	1.094218
C28	H47	1.090034
C28	H46	1.096841

Solvation input


CPCM Dielectric	-0.04928264Eh
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	-1466.65472353	Eh
Nuclear Repulsion	2857.23124748	Eh
Electronic Energy	-4323.88597101	Eh
One Electron Energy	-7692.44213886	Eh
Two Electron Energy	3368.55616785	Eh
Potential Energy	-2927.48824793	Eh
Kinetic Energy	1460.83352440	Eh
Virial Ratio	2.00398485
Dispersion correction	-0.028773542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.71453	-49.47136	4.24317
y	24.72666	-24.82827	-0.10160
z	9.71012	-9.30724	0.40288
μ [Debye]			10.83687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65472353	Eh
Final Single Point Energy	-1466.68349707
CPCM Dielectric	-0.04928264	Eh
Nuclear Repulsion	2857.23124748	Eh
Dispersion correction	-0.028773542	Eh

Report data

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