bicyclopyrone_CONF1583_water

Title:	bicyclopyrone_CONF1583_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377012
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_CONF1583_water
F	-4.899676	-3.014868	0.239126
F	-5.395640	-0.943638	0.540692
F	-4.664825	-1.602452	-1.365574
O	3.308430	0.701448	1.884943
O	0.661175	-1.514369	-1.308295
O	1.063299	-0.180875	2.584276
O	-0.310550	2.027185	0.922870
O	0.966863	3.643756	-1.325255
N	-2.658006	-0.299692	-0.007854
C	4.088505	0.479295	-0.339467
C	2.804914	-0.676063	-1.924779
C	3.422536	0.697252	-1.693026
C	4.819725	-0.871364	-0.534417
C	3.954279	-1.641958	-1.549929
C	3.027250	0.287574	0.686018
C	1.649003	-0.877070	-0.973281
C	1.818984	-0.321418	0.369180
C	0.807756	-0.409606	1.396747
C	-0.590321	-0.791728	1.046641
C	-1.424856	0.052363	0.303739
C	-1.094533	-1.994222	1.501885
C	-0.964922	1.406105	-0.159446
C	-2.388605	-2.362188	1.162040
C	-3.114217	-1.480243	0.389894
C	-4.522577	-1.768525	-0.048654
C	-0.110589	3.421549	0.819405
C	1.126820	3.838474	0.061751
C	2.014766	4.226564	-2.065598
H	4.760210	1.279087	-0.028266
H	2.447899	-0.835967	-2.941883
H	2.688626	1.503723	-1.690102
H	4.172285	0.920373	-2.453183
H	5.812148	-0.669470	-0.936070
H	4.957973	-1.409323	0.403051
H	3.586843	-2.589556	-1.156077
H	4.527089	-1.873604	-2.447263
H	-0.480707	-2.659932	2.094323
H	-0.308082	1.295308	-1.030894
H	-1.837231	1.982526	-0.485285
H	-2.792633	-3.306257	1.497192
H	-0.001571	3.787342	1.842366
H	-0.995734	3.910205	0.393662
H	1.299287	4.901280	0.282625
H	2.001984	3.289617	0.438028
H	2.994858	3.823252	-1.787937
H	1.842964	4.015064	-3.120252
H	2.046804	5.313782	-1.929948
H	2.545104	0.446786	2.480697

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	1.333564
F2	C25	1.337911
F3	C25	1.334951
O4	H48	1.001220
O4	C15	1.299144
O5	C16	1.222370
O6	C18	1.236060
O7	C26	1.412424
O7	C22	1.409025
O8	C27	1.409712
O8	C28	1.409210
N9	C20	1.319732
N9	C24	1.326662
C10	C12	1.524186
C10	H29	1.089817
C10	C13	1.548214
C10	C15	1.488166
C11	C16	1.510590
C11	H30	1.089738
C11	C14	1.547419
C11	C12	1.523536
C12	H31	1.090426
C12	H32	1.090754
C13	H33	1.089491
C13	H34	1.089660
C13	C14	1.540804
C14	H35	1.089987
C14	H36	1.089486
C15	C17	1.389663
C16	C17	1.462821
C17	C18	1.444387
C18	C19	1.491044
C19	C21	1.381111
C19	C20	1.400301
C20	C22	1.502896
C21	H37	1.082097
C21	C23	1.387630
C22	H38	1.096876
C22	H39	1.095151
C23	H40	1.080200
C23	C24	1.378604
C24	C25	1.502967
C26	H41	1.091851
C26	H42	1.097052
C26	C27	1.509651
C27	H43	1.099130
C27	H44	1.099427
C28	H47	1.096116
C28	H46	1.089286
C28	H45	1.095599

Solvation input


CPCM Dielectric	-0.04771783Eh
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	-1466.65517950	Eh
Nuclear Repulsion	2869.91242013	Eh
Electronic Energy	-4336.56759963	Eh
One Electron Energy	-7719.43665976	Eh
Two Electron Energy	3382.86906013	Eh
Potential Energy	-2927.51473984	Eh
Kinetic Energy	1460.85956033	Eh
Virial Ratio	2.00396727
Dispersion correction	-0.028022761	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.04386	-46.73744	4.30642
y	26.79851	-25.50257	1.29594
z	-9.48287	9.30143	-0.18144
μ [Debye]			11.44026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6551795	Eh
Final Single Point Energy	-1466.68320226
CPCM Dielectric	-0.04771783	Eh
Nuclear Repulsion	2869.91242013	Eh
Dispersion correction	-0.028022761	Eh

Report data

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