bicyclopyrone_CONF1623_water

Title:	bicyclopyrone_CONF1623_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377011
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_CONF1623_water
F	-4.797157	-2.789803	-1.167175
F	-4.626187	-1.909311	0.787555
F	-5.314269	-0.724241	-0.865564
O	3.489517	0.763559	-2.149877
O	0.881467	-1.564509	1.001051
O	1.017700	0.790705	-2.428300
O	0.085790	2.014343	0.215833
O	0.631514	3.969608	2.241175
N	-2.717599	-0.029940	-0.492615
C	4.537455	-0.428419	-0.395784
C	3.253756	-1.620143	1.161399
C	4.334209	-1.851825	0.112397
C	4.628360	0.395874	0.913376
C	3.796687	-0.398256	1.937797
C	3.310209	-0.015313	-1.128160
C	1.948607	-1.238153	0.502198
C	2.046206	-0.421314	-0.706859
C	0.899611	0.034025	-1.454350
C	-0.476266	-0.457219	-1.152870
C	-1.475072	0.391968	-0.671986
C	-0.810761	-1.760019	-1.476485
C	-1.189645	1.837015	-0.348562
C	-2.115953	-2.190308	-1.307394
C	-3.024893	-1.279185	-0.805597
C	-4.447727	-1.676093	-0.519429
C	0.157893	1.723920	1.601687
C	-0.249478	2.892787	2.465894
C	0.296365	5.102848	3.007321
H	5.409165	-0.295706	-1.035774
H	3.075559	-2.476135	1.811964
H	4.046662	-2.555304	-0.670357
H	5.249153	-2.219822	0.579082
H	5.673912	0.453930	1.214083
H	4.276616	1.419296	0.783788
H	3.001807	0.195776	2.388806
H	4.426732	-0.754022	2.752814
H	-0.061848	-2.439882	-1.861806
H	-1.217034	2.422864	-1.271317
H	-1.989221	2.221541	0.292470
H	-2.389868	-3.205207	-1.555466
H	1.195825	1.455526	1.812422
H	-0.460587	0.860089	1.868236
H	-1.288206	3.189361	2.261178
H	-0.217540	2.565975	3.514685
H	1.021748	5.885778	2.787949
H	-0.703740	5.481075	2.765860
H	0.327774	4.895771	4.083308
H	2.582447	0.991032	-2.517971

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	1.334926
F2	C25	1.339569
F3	C25	1.332939
O4	H48	1.004994
O4	C15	1.297189
O5	C16	1.222354
O6	C18	1.238987
O7	C22	1.405959
O7	C26	1.417793
O8	C28	1.408381
O8	C27	1.409322
N9	C24	1.324009
N9	C20	1.324407
C10	H29	1.089531
C10	C12	1.525005
C10	C15	1.487671
C10	C13	1.549717
C11	C14	1.546149
C11	H30	1.089822
C11	C16	1.511250
C11	C12	1.523634
C12	H32	1.091027
C12	H31	1.090995
C13	H34	1.089913
C13	H33	1.089483
C13	C14	1.540052
C14	H36	1.089853
C14	H35	1.090008
C15	C17	1.392851
C16	C17	1.462385
C17	C18	1.442483
C18	C19	1.491727
C19	C21	1.383438
C19	C20	1.396417
C20	C22	1.508056
C21	H37	1.082385
C21	C23	1.384654
C22	H38	1.093365
C22	H39	1.094579
C23	H40	1.080088
C23	C24	1.381346
C24	C25	1.504621
C26	H42	1.095340
C26	C27	1.509654
C26	H41	1.092587
C27	H43	1.099464
C27	H44	1.098994
C28	H47	1.096182
C28	H46	1.096161
C28	H45	1.089626

Solvation input


CPCM Dielectric	-0.04841424Eh
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	-1466.65752554	Eh
Nuclear Repulsion	2835.20346473	Eh
Electronic Energy	-4301.86099027	Eh
One Electron Energy	-7649.96295873	Eh
Two Electron Energy	3348.10196846	Eh
Potential Energy	-2927.49928835	Eh
Kinetic Energy	1460.84176282	Eh
Virial Ratio	2.00398110
Dispersion correction	-0.026526213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.83206	-40.68642	3.14564
y	22.13265	-22.74749	-0.61484
z	20.20247	-19.44096	0.76151
μ [Debye]			8.37368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65752554	Eh
Final Single Point Energy	-1466.68405175
CPCM Dielectric	-0.04841424	Eh
Nuclear Repulsion	2835.20346473	Eh
Dispersion correction	-0.026526213	Eh

Report data

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