bicyclopyrone_CONF697_water

Title:	bicyclopyrone_CONF697_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376972
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_CONF697_water
F	-5.213494	-1.195557	0.888103
F	-5.192433	-2.375198	-0.909600
F	-4.236145	-3.108829	0.873029
O	0.854070	-1.881371	0.785273
O	3.062071	1.456672	-1.687977
O	0.618885	1.125924	-2.067076
O	-0.129147	1.901510	0.857056
O	0.830555	4.708508	0.465626
N	-2.628236	-0.547979	0.626961
C	3.170898	-1.470983	1.148782
C	4.248951	0.223188	-0.057904
C	3.916085	-0.160897	1.378534
C	4.066836	-2.206922	0.121482
C	4.811821	-1.095082	-0.640273
C	1.827607	-1.190956	0.520161
C	2.979983	0.548645	-0.762751
C	1.789718	-0.102280	-0.453831
C	0.586334	0.314370	-1.132725
C	-0.745159	-0.273074	-0.796467
C	-1.448139	-0.003809	0.381897
C	-1.337770	-1.092032	-1.742247
C	-0.906415	0.897804	1.450636
C	-2.572005	-1.665262	-1.478263
C	-3.162106	-1.366161	-0.266471
C	-4.460962	-2.005452	0.144916
C	0.622271	2.644537	1.792447
C	1.512237	3.647591	1.098483
C	0.427045	4.462610	-0.864448
H	3.015141	-2.058599	2.053200
H	4.945771	1.055368	-0.155406
H	3.324637	0.594231	1.900714
H	4.831268	-0.331088	1.947381
H	4.767908	-2.847385	0.655918
H	3.490070	-2.853944	-0.539960
H	4.687990	-1.160180	-1.721021
H	5.882050	-1.128995	-0.438058
H	-0.833692	-1.308970	-2.675161
H	-1.740132	1.317100	2.025725
H	-0.308543	0.299708	2.153855
H	-3.034028	-2.319031	-2.203730
H	1.266475	1.978580	2.383473
H	-0.045101	3.155824	2.498030
H	2.143130	4.093929	1.871594
H	2.181999	3.136105	0.396156
H	1.230995	4.014032	-1.457739
H	-0.454435	3.821141	-0.935250
H	0.177414	5.424090	-1.313794
H	2.151208	1.551456	-2.097787

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	1.332127
F2	C25	1.335577
F3	C25	1.340944
O4	C15	1.222592
O5	C16	1.298959
O5	H48	1.003294
O6	C18	1.238019
O7	C26	1.411267
O7	C22	1.401395
O8	C28	1.411518
O8	C27	1.410937
N9	C24	1.323881
N9	C20	1.322424
C10	C15	1.509308
C10	C12	1.524603
C10	H29	1.089736
C10	C13	1.549082
C11	C16	1.487619
C11	H30	1.089765
C11	C14	1.547195
C11	C12	1.523704
C12	H32	1.090922
C12	H31	1.092109
C13	H34	1.090322
C13	C14	1.539955
C13	H33	1.089641
C14	H35	1.089765
C14	H36	1.089693
C15	C17	1.461270
C16	C17	1.391354
C17	C18	1.443131
C18	C19	1.493664
C19	C21	1.384334
C19	C20	1.398294
C20	C22	1.499525
C21	H37	1.082352
C21	C23	1.386224
C22	H39	1.099858
C22	H38	1.096185
C23	C24	1.380623
C23	H40	1.080362
C24	C25	1.504978
C26	H42	1.097564
C26	C27	1.509882
C26	H41	1.099004
C27	H43	1.093135
C27	H44	1.097024
C28	H47	1.090262
C28	H46	1.092475
C28	H45	1.095241

Solvation input


CPCM Dielectric	-0.04822976Eh
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	-1466.65507104	Eh
Nuclear Repulsion	2873.69286883	Eh
Electronic Energy	-4340.34793987	Eh
One Electron Energy	-7725.96612275	Eh
Two Electron Energy	3385.61818288	Eh
Potential Energy	-2927.50757472	Eh
Kinetic Energy	1460.85250368	Eh
Virial Ratio	2.00397204
Dispersion correction	-0.028909007	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.34715	-45.21489	4.13226
y	21.70195	-21.87640	-0.17445
z	3.22552	-3.48439	-0.25887
μ [Debye]			10.53330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65507104	Eh
Final Single Point Energy	-1466.68398005
CPCM Dielectric	-0.04822976	Eh
Nuclear Repulsion	2873.69286883	Eh
Dispersion correction	-0.028909007	Eh

Report data

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