bicyclopyrone_CONF681_water

Title:	bicyclopyrone_CONF681_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376976
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_CONF681_water
F	-5.110424	-0.900260	0.545745
F	-5.016846	-2.188593	-1.171721
F	-4.662750	-2.991576	0.789777
O	0.552295	0.418037	1.666683
O	3.686024	-0.634724	-1.682710
O	1.289322	-1.003719	-2.174459
O	-0.212127	1.674827	-1.871930
O	0.406300	4.452463	0.385922
N	-2.739090	-0.631422	-0.997273
C	2.884666	0.580755	2.132204
C	4.433686	0.124298	0.428486
C	3.956356	1.279914	1.300940
C	3.575347	-0.739658	2.548408
C	4.621933	-1.018848	1.452409
C	1.694049	0.265476	1.258551
C	3.330573	-0.253801	-0.496291
C	1.999090	-0.232295	-0.083149
C	0.996439	-0.689332	-1.011166
C	-0.416907	-0.932331	-0.604106
C	-1.484440	-0.290546	-1.238512
C	-0.693112	-1.942840	0.300140
C	-1.262295	0.816399	-2.238338
C	-2.009252	-2.305701	0.538158
C	-2.987997	-1.618474	-0.149809
C	-4.448666	-1.931339	0.009573
C	-0.572176	2.604285	-0.867142
C	0.658466	3.449834	-0.572608
C	0.372055	3.984732	1.717210
H	2.545310	1.162417	2.988857
H	5.338030	0.331837	-0.142492
H	3.580800	2.129853	0.728000
H	4.769638	1.632715	1.936708
H	4.057414	-0.597205	3.514860
H	2.865011	-1.558021	2.667239
H	4.514083	-2.004722	1.000871
H	5.634370	-0.958974	1.850546
H	0.110073	-2.462353	0.806523
H	-1.001539	0.382207	-3.207017
H	-2.202426	1.362097	-2.374012
H	-2.239479	-3.098758	1.234104
H	-0.926074	2.090450	0.033799
H	-1.390116	3.245882	-1.217852
H	1.492191	2.807294	-0.258853
H	0.968338	3.961537	-1.486856
H	0.265634	4.853362	2.366431
H	-0.467732	3.313032	1.914839
H	1.298247	3.466434	1.989238
H	2.843828	-0.868241	-2.185373

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	1.337359
F2	C25	1.335838
F3	C25	1.333661
O4	C15	1.222067
O5	H48	1.008213
O5	C16	1.295777
O6	C18	1.240109
O7	C22	1.404993
O7	C26	1.415318
O8	C27	1.409834
O8	C28	1.411479
N9	C20	1.322323
N9	C24	1.324546
C10	C15	1.510046
C10	C12	1.525891
C10	H29	1.089655
C10	C13	1.547177
C11	H30	1.089462
C11	C12	1.524621
C11	C16	1.488298
C11	C14	1.546169
C12	H32	1.090916
C12	H31	1.091650
C13	H33	1.089363
C13	H34	1.090145
C13	C14	1.540942
C14	H35	1.089709
C14	H36	1.089553
C15	C17	1.463210
C16	C17	1.394272
C17	C18	1.440627
C18	C19	1.490736
C19	C21	1.383864
C19	C20	1.397850
C20	C22	1.508087
C21	C23	1.385837
C21	H37	1.082323
C22	H38	1.093094
C22	H39	1.095463
C23	H40	1.079947
C23	C24	1.379682
C24	C25	1.502279
C26	C27	1.521901
C26	H41	1.095885
C26	H42	1.097119
C27	H44	1.092570
C27	H43	1.098361
C28	H45	1.089647
C28	H46	1.093380
C28	H47	1.095657

Solvation input


CPCM Dielectric	-0.04539300Eh
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	-1466.65608361	Eh
Nuclear Repulsion	2867.65435415	Eh
Electronic Energy	-4334.31043776	Eh
One Electron Energy	-7713.66776059	Eh
Two Electron Energy	3379.35732283	Eh
Potential Energy	-2927.49958369	Eh
Kinetic Energy	1460.84350008	Eh
Virial Ratio	2.00397892
Dispersion correction	-0.028635833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.63343	-40.87201	3.76142
y	24.21770	-25.05391	-0.83621
z	11.36802	-9.71008	1.65793
μ [Debye]			10.66230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65608361	Eh
Final Single Point Energy	-1466.68471945
CPCM Dielectric	-0.045393	Eh
Nuclear Repulsion	2867.65435415	Eh
Dispersion correction	-0.028635833	Eh

Report data

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