bicyclopyrone_CONF856_water

Title:	bicyclopyrone_CONF856_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376946
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_CONF856_water
F	-4.479838	-3.116691	0.715276
F	-5.108719	-1.060494	0.646348
F	-5.098571	-2.242001	-1.148020
O	0.725344	-0.611944	1.697096
O	3.416880	0.370286	-2.041404
O	0.991190	0.076791	-2.416959
O	-0.407339	2.236892	-0.751024
O	0.749135	4.522404	0.514882
N	-2.857307	-0.302419	-0.618269
C	3.092143	-0.526956	1.925146
C	4.415031	0.060566	0.079479
C	4.036666	0.577669	1.462313
C	3.843703	-1.821283	1.530481
C	4.760733	-1.420866	0.358989
C	1.802189	-0.445716	1.144892
C	3.208346	0.096510	-0.791918
C	1.938079	-0.188570	-0.290734
C	0.835744	-0.209365	-1.220242
C	-0.520750	-0.680513	-0.819147
C	-1.642482	0.148355	-0.893911
C	-0.699332	-2.012422	-0.486711
C	-1.532740	1.598262	-1.296723
C	-1.973333	-2.482913	-0.219428
C	-3.012528	-1.575453	-0.290514
C	-4.430051	-1.998439	-0.013349
C	-0.541887	2.522370	0.629471
C	0.684347	3.247633	1.112543
C	1.886496	5.246342	0.922507
H	2.858704	-0.489256	2.988693
H	5.231078	0.601694	-0.398282
H	3.578385	1.568302	1.446490
H	4.919444	0.624425	2.101816
H	4.429502	-2.167370	2.381516
H	3.160540	-2.630112	1.268933
H	4.633808	-2.053824	-0.519056
H	5.810687	-1.477659	0.645743
H	0.146939	-2.685469	-0.436583
H	-1.442670	1.664658	-2.384020
H	-2.460825	2.110081	-1.018870
H	-2.128642	-3.519623	0.041110
H	-0.655862	1.607377	1.219895
H	-1.437813	3.131643	0.806766
H	0.623529	3.327991	2.206209
H	1.586896	2.660796	0.886740
H	2.818397	4.742651	0.639542
H	1.860584	6.219916	0.433530
H	1.905668	5.405497	2.007052
H	2.524055	0.332647	-2.508403

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	1.335612
F2	C25	1.332491
F3	C25	1.339298
O4	C15	1.221538
O5	C16	1.296015
O5	H48	1.008286
O6	C18	1.240234
O7	C22	1.404337
O7	C26	1.416110
O8	C27	1.409410
O8	C28	1.408487
N9	C24	1.323681
N9	C20	1.324755
C10	C15	1.509761
C10	H29	1.089517
C10	C13	1.547865
C10	C12	1.525298
C11	C16	1.488863
C11	C14	1.546699
C11	H30	1.089499
C11	C12	1.524069
C12	H31	1.091616
C12	H32	1.091076
C13	H34	1.090561
C13	H33	1.089586
C13	C14	1.540672
C14	H35	1.089821
C14	H36	1.089888
C15	C17	1.464791
C16	C17	1.395003
C17	C18	1.442068
C18	C19	1.490951
C19	C21	1.384336
C19	C20	1.396744
C20	C22	1.508818
C21	C23	1.384153
C21	H37	1.082442
C22	H38	1.093040
C22	H39	1.095675
C23	H40	1.080171
C23	C24	1.381471
C24	C25	1.505028
C26	C27	1.504332
C26	H42	1.097875
C26	H41	1.094899
C27	H43	1.098299
C27	H44	1.099982
C28	H47	1.096328
C28	H45	1.096455
C28	H46	1.089778

Solvation input


CPCM Dielectric	-0.04935371Eh
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	-1466.65846734	Eh
Nuclear Repulsion	2848.48032612	Eh
Electronic Energy	-4315.13879346	Eh
One Electron Energy	-7675.85300171	Eh
Two Electron Energy	3360.71420826	Eh
Potential Energy	-2927.49614003	Eh
Kinetic Energy	1460.83767269	Eh
Virial Ratio	2.00398456
Dispersion correction	-0.027169346	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	49.25670	-44.93650	4.32021
y	23.84207	-24.64714	-0.80507
z	11.09477	-9.84718	1.24759
μ [Debye]			11.61154

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65846734	Eh
Final Single Point Energy	-1466.68563668
CPCM Dielectric	-0.04935371	Eh
Nuclear Repulsion	2848.48032612	Eh
Dispersion correction	-0.027169346	Eh

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