bicyclopyrone_CONF1068_water

Title:	bicyclopyrone_CONF1068_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377038
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_CONF1068_water
F	4.934625	1.827796	1.083941
F	5.386268	1.472720	-0.987389
F	4.530571	3.349143	-0.382209
O	-0.831339	1.283672	1.418478
O	-2.987620	-1.417758	-1.755691
O	-0.538016	-1.263285	-1.856925
O	0.406897	-1.981100	0.962886
O	-2.267188	-3.187476	0.944606
N	2.967992	0.219018	0.067063
C	-3.212945	1.299212	1.287077
C	-4.305494	-0.109026	-0.258014
C	-4.140116	0.086365	1.246227
C	-3.832531	2.245878	0.234149
C	-4.568252	1.328020	-0.761777
C	-1.832524	0.890856	0.839651
C	-3.007854	-0.582975	-0.836390
C	-1.785323	-0.002385	-0.320530
C	-0.591114	-0.374135	-0.913288
C	0.708768	0.284747	-0.656194
C	1.794071	-0.374806	-0.075503
C	0.881336	1.583172	-1.104405
C	1.686588	-1.786563	0.420386
C	2.114386	2.195892	-0.960577
C	3.119959	1.461897	-0.363710
C	4.497307	2.034088	-0.159935
C	0.162832	-3.328759	1.311669
C	-1.236148	-3.468504	1.864114
C	-2.421136	-4.167123	-0.058615
H	-3.141249	1.761711	2.271098
H	-5.098163	-0.802926	-0.536468
H	-3.738832	-0.790291	1.757757
H	-5.101718	0.329403	1.701275
H	-4.532869	2.916160	0.731926
H	-3.084252	2.875252	-0.249317
H	-4.243140	1.474573	-1.792121
H	-5.642331	1.511396	-0.739676
H	0.060170	2.116867	-1.564818
H	1.870879	-2.478371	-0.414138
H	2.471990	-1.968458	1.162541
H	2.261210	3.208626	-1.305756
H	0.863410	-3.658928	2.089316
H	0.319332	-3.984560	0.445382
H	-1.335071	-4.487430	2.260529
H	-1.369240	-2.780432	2.702160
H	-3.366603	-3.981738	-0.566583
H	-1.621887	-4.142505	-0.805824
H	-2.457231	-5.176886	0.366066
H	-1.494786	-1.569201	-2.021994

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	1.334553
F2	C25	1.337933
F3	C25	1.334122
O4	C15	1.221358
O5	C16	1.241929
O6	C18	1.297636
O6	H48	1.017959
O7	C26	1.413295
O7	C22	1.403481
O8	C28	1.410624
O8	C27	1.409793
N9	C24	1.324163
N9	C20	1.323270
C10	H29	1.089653
C10	C15	1.507484
C10	C12	1.527191
C10	C13	1.545549
C11	H30	1.089660
C11	C16	1.497670
C11	C14	1.545290
C11	C12	1.525866
C12	H32	1.091244
C12	H31	1.091429
C13	H33	1.089740
C13	H34	1.090767
C13	C14	1.541304
C14	H35	1.090314
C14	H36	1.089844
C15	C17	1.464967
C16	C17	1.448371
C17	C18	1.384086
C18	C19	1.479836
C19	C21	1.384406
C19	C20	1.396458
C20	C22	1.500172
C21	C23	1.384386
C21	H37	1.082185
C22	H38	1.099542
C22	H39	1.095781
C23	H40	1.079970
C23	C24	1.380643
C24	C25	1.505329
C26	H42	1.097734
C26	C27	1.510586
C26	H41	1.097523
C27	H43	1.097789
C27	H44	1.092464
C28	H47	1.096028
C28	H46	1.094407
C28	H45	1.089177

Solvation input


CPCM Dielectric	-0.04671453Eh
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	-1466.65565155	Eh
Nuclear Repulsion	2882.25079597	Eh
Electronic Energy	-4348.90644752	Eh
One Electron Energy	-7744.69222086	Eh
Two Electron Energy	3395.78577334	Eh
Potential Energy	-2927.51077420	Eh
Kinetic Energy	1460.85512265	Eh
Virial Ratio	2.00397064
Dispersion correction	-0.028424166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.59295	47.06833	-2.52462
y	-24.47609	23.61819	-0.85789
z	5.20022	-5.84713	-0.64692
μ [Debye]			6.97407

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65565155	Eh
Final Single Point Energy	-1466.68407571
CPCM Dielectric	-0.04671453	Eh
Nuclear Repulsion	2882.25079597	Eh
Dispersion correction	-0.028424166	Eh

Report data

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