bicyclopyrone_CONF831_water

Title:	bicyclopyrone_CONF831_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376955
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_CONF831_water
F	-4.650187	-3.259121	-0.405507
F	-4.938875	-1.828396	1.174774
F	-5.435253	-1.306051	-0.849778
O	0.877240	-1.388998	1.281592
O	2.985251	1.433576	-1.839394
O	0.479045	1.289312	-1.852817
O	-0.228054	1.697092	1.260147
O	1.620622	3.656410	-0.046213
N	-2.928111	-0.265444	0.276289
C	3.257081	-1.293778	1.191335
C	4.289677	0.185946	-0.309556
C	4.143018	-0.052084	1.189735
C	3.917194	-2.191442	0.118214
C	4.635465	-1.223559	-0.841845
C	1.866187	-0.914655	0.743890
C	2.963061	0.579684	-0.860291
C	1.786507	0.025287	-0.373036
C	0.535671	0.423156	-0.971371
C	-0.743455	-0.278821	-0.652500
C	-1.750704	0.312495	0.112489
C	-0.997738	-1.497335	-1.255091
C	-1.548880	1.638400	0.782717
C	-2.235265	-2.098096	-1.084701
C	-3.160859	-1.430525	-0.308797
C	-4.548636	-1.964627	-0.092528
C	0.141692	2.955661	1.791489
C	0.496579	3.986776	0.738561
C	2.849972	3.766149	0.635393
H	3.190787	-1.786213	2.161024
H	5.035612	0.933929	-0.577043
H	3.710972	0.795849	1.724284
H	5.115494	-0.271582	1.632751
H	4.632727	-2.854175	0.604052
H	3.193315	-2.828098	-0.391337
H	4.342021	-1.359360	-1.882532
H	5.716365	-1.353333	-0.794246
H	-0.239275	-1.980000	-1.857916
H	-1.761087	2.437903	0.060548
H	-2.271939	1.746344	1.598743
H	-2.450592	-3.048489	-1.550966
H	0.990425	2.770715	2.453359
H	-0.662455	3.364318	2.415456
H	-0.335475	4.128019	0.044242
H	0.647972	4.945799	1.252367
H	2.996913	2.982110	1.385190
H	3.649606	3.683409	-0.099928
H	2.948752	4.735639	1.137151
H	2.039865	1.607499	-2.114730

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	1.335658
F2	C25	1.333004
F3	C25	1.339119
O4	C15	1.221532
O5	H48	0.999907
O5	C16	1.299333
O6	C18	1.237085
O7	C22	1.405690
O7	C26	1.415285
O8	C28	1.409940
O8	C27	1.410136
N9	C20	1.321791
N9	C24	1.324353
C10	C12	1.525349
C10	C15	1.509479
C10	H29	1.089580
C10	C13	1.546977
C11	H30	1.089700
C11	C16	1.489379
C11	C14	1.545835
C11	C12	1.525136
C12	H32	1.090941
C12	H31	1.091511
C13	H33	1.089606
C13	H34	1.090401
C13	C14	1.540917
C14	H35	1.089762
C14	H36	1.089703
C15	C17	1.461972
C16	C17	1.388903
C17	C18	1.442531
C18	C19	1.493524
C19	C20	1.396214
C19	C21	1.382951
C20	C22	1.499321
C21	H37	1.082418
C21	C23	1.386153
C22	H39	1.095612
C22	H38	1.098073
C23	H40	1.080285
C23	C24	1.380001
C24	C25	1.502652
C26	H41	1.092074
C26	H42	1.096808
C26	C27	1.515850
C27	H43	1.092860
C27	H44	1.098472
C28	H46	1.089476
C28	H47	1.096097
C28	H45	1.094762

Solvation input


CPCM Dielectric	-0.05330383Eh
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	-1466.65542814	Eh
Nuclear Repulsion	2886.35372322	Eh
Electronic Energy	-4353.00915136	Eh
One Electron Energy	-7753.08835089	Eh
Two Electron Energy	3400.07919952	Eh
Potential Energy	-2927.52618820	Eh
Kinetic Energy	1460.87076006	Eh
Virial Ratio	2.00395974
Dispersion correction	-0.028897632	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.09497	-48.08965	4.00532
y	23.04547	-22.27829	0.76717
z	6.93005	-6.88606	0.04399
μ [Debye]			10.36639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65542814	Eh
Final Single Point Energy	-1466.68432577
CPCM Dielectric	-0.05330383	Eh
Nuclear Repulsion	2886.35372322	Eh
Dispersion correction	-0.028897632	Eh

Report data

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