bicyclopyrone_CONF683_water

Title:	bicyclopyrone_CONF683_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376975
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_CONF683_water
F	-5.496601	-0.697683	0.669810
F	-4.773663	-2.275609	-0.600416
F	-4.987515	-2.608729	1.511997
O	0.717027	-1.306355	-1.160820
O	3.267514	0.896838	2.125324
O	0.808862	0.846834	2.416491
O	-0.306178	2.370301	0.118851
O	1.317345	2.662202	-3.060425
N	-2.964673	0.040190	0.627320
C	3.090171	-1.353104	-1.279379
C	4.345942	-0.214019	0.337082
C	4.156388	-1.619387	-0.224527
C	3.636544	-0.101529	-2.003402
C	4.455698	0.654490	-0.940377
C	1.773220	-1.000764	-0.626788
C	3.106196	0.163580	1.068850
C	1.848416	-0.237015	0.619416
C	0.697130	0.147766	1.399018
C	-0.668923	-0.360938	1.087884
C	-1.726328	0.493559	0.777288
C	-0.933023	-1.712212	1.254357
C	-1.553331	1.985339	0.631890
C	-2.228104	-2.174554	1.118982
C	-3.204487	-1.246017	0.804943
C	-4.625644	-1.699045	0.600385
C	-0.184215	2.226381	-1.282454
C	1.124552	2.877234	-1.681810
C	2.496151	3.271982	-3.534169
H	2.924266	-2.185157	-1.963410
H	5.206852	-0.101049	0.995334
H	3.860758	-2.352102	0.527829
H	5.079530	-1.966040	-0.691381
H	4.276061	-0.423121	-2.825216
H	2.841746	0.503366	-2.439635
H	4.105266	1.674239	-0.779371
H	5.505539	0.719737	-1.224283
H	-0.135761	-2.400159	1.504089
H	-2.376590	2.373468	0.021921
H	-1.646631	2.444715	1.620008
H	-2.453726	-3.223167	1.252462
H	-1.023138	2.715990	-1.792782
H	-0.190600	1.171237	-1.577770
H	1.092236	3.951687	-1.454542
H	1.950975	2.446818	-1.099121
H	2.462856	4.362108	-3.427120
H	3.387881	2.908000	-3.010960
H	2.597453	3.032652	-4.592112
H	2.351848	1.086948	2.500289

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	1.328951
F2	C25	1.340246
F3	C25	1.337726
O4	C15	1.222342
O5	C16	1.296082
O5	H48	1.007564
O6	C18	1.239529
O7	C22	1.402425
O7	C26	1.413946
O8	C28	1.409201
O8	C27	1.408541
N9	C24	1.320375
N9	C20	1.327227
C10	C15	1.511416
C10	C13	1.545695
C10	H29	1.089833
C10	C12	1.523298
C11	C16	1.488300
C11	C12	1.525252
C11	H30	1.089598
C11	C14	1.548630
C12	H31	1.091012
C12	H32	1.091014
C13	H33	1.089854
C13	H34	1.089909
C13	C14	1.540325
C14	H36	1.089507
C14	H35	1.090236
C15	C17	1.463554
C16	C17	1.394445
C17	C18	1.442669
C18	C19	1.490532
C19	C21	1.386868
C19	C20	1.394539
C20	C22	1.508800
C21	C23	1.381782
C21	H37	1.082249
C22	H38	1.095656
C22	H39	1.093667
C23	H40	1.080885
C23	C24	1.383519
C24	C25	1.505578
C26	C27	1.515245
C26	H41	1.097244
C26	H42	1.095710
C27	H43	1.098701
C27	H44	1.098981
C28	H47	1.089396
C28	H45	1.095875
C28	H46	1.096090

Solvation input


CPCM Dielectric	-0.04616267Eh
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	-1466.65633740	Eh
Nuclear Repulsion	2864.95637584	Eh
Electronic Energy	-4331.61271323	Eh
One Electron Energy	-7708.69093662	Eh
Two Electron Energy	3377.07822338	Eh
Potential Energy	-2927.48911416	Eh
Kinetic Energy	1460.83277677	Eh
Virial Ratio	2.00398647
Dispersion correction	-0.028707552	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	52.00172	-47.75921	4.24251
y	20.95331	-21.13789	-0.18457
z	-18.96159	18.94480	-0.01679
μ [Debye]			10.79388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6563374	Eh
Final Single Point Energy	-1466.68504495
CPCM Dielectric	-0.04616267	Eh
Nuclear Repulsion	2864.95637584	Eh
Dispersion correction	-0.028707552	Eh

Report data

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