bicyclopyrone_CONF554_octanol

Title:	bicyclopyrone_CONF554_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377091
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_CONF554_octanol
F	-4.430531	-2.441188	-1.235224
F	-4.889432	-2.767904	0.843591
F	-5.332322	-0.874391	-0.078346
O	1.022523	-2.270497	-0.302045
O	3.193279	1.446944	1.587798
O	0.735088	1.235682	1.889614
O	0.377572	1.370090	-1.308863
O	0.521271	4.932460	-0.658589
N	-2.429654	-0.737154	-0.640420
C	3.343433	-1.916438	-0.727528
C	4.428470	-0.096382	0.286562
C	4.452064	-1.621212	0.278875
C	3.646359	-0.925221	-1.877886
C	4.401173	0.247482	-1.221802
C	2.003002	-1.567733	-0.125338
C	3.142242	0.357421	0.885544
C	1.956984	-0.328327	0.651004
C	0.730050	0.246143	1.145279
C	-0.606745	-0.341575	0.828415
C	-1.222453	-0.245157	-0.424375
C	-1.308113	-0.941532	1.859931
C	-0.550146	0.371025	-1.624649
C	-2.564806	-1.476788	1.619653
C	-3.070263	-1.351351	0.341423
C	-4.434479	-1.867099	-0.031804
C	-0.194886	2.632479	-1.032902
C	0.957307	3.614035	-0.874997
C	0.058410	5.181707	0.647655
H	3.319239	-2.952485	-1.065054
H	5.265284	0.366026	0.810157
H	4.282436	-2.064120	1.262002
H	5.413864	-1.982413	-0.090033
H	4.270684	-1.420504	-2.621464
H	2.740477	-0.601894	-2.392862
H	3.939637	1.215244	-1.421075
H	5.428762	0.305198	-1.581559
H	-0.871645	-1.018937	2.847664
H	-0.006526	-0.415439	-2.157077
H	-1.325925	0.735033	-2.308736
H	-3.111598	-1.963233	2.414615
H	-0.815408	2.595140	-0.128605
H	-0.843361	2.950022	-1.859730
H	1.624227	3.281637	-0.067451
H	1.544767	3.624126	-1.796852
H	-0.091790	6.257149	0.746044
H	-0.893887	4.688366	0.869257
H	0.785361	4.868028	1.406709
H	2.259235	1.640379	1.907653

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	1.333347
F2	C25	1.335945
F3	C25	1.339312
O4	C15	1.219197
O5	C16	1.297238
O5	H48	1.006063
O6	C18	1.238244
O7	C22	1.399469
O7	C26	1.413325
O8	C28	1.408062
O8	C27	1.405420
N9	C20	1.321390
N9	C24	1.323493
C10	C13	1.548418
C10	H29	1.089909
C10	C15	1.510292
C10	C12	1.526128
C11	C16	1.489664
C11	H30	1.090060
C11	C14	1.547304
C11	C12	1.525032
C12	H31	1.091549
C12	H32	1.091613
C13	H33	1.089952
C13	H34	1.091038
C13	C14	1.541241
C14	H35	1.090545
C14	H36	1.090273
C15	C17	1.463199
C16	C17	1.389279
C17	C18	1.442113
C18	C19	1.494268
C19	C20	1.399241
C19	C21	1.384157
C20	C22	1.507426
C21	C23	1.386907
C21	H37	1.082641
C22	H39	1.096499
C22	H38	1.094316
C23	H40	1.080544
C23	C24	1.380251
C24	C25	1.505450
C26	H42	1.097724
C26	H41	1.097358
C26	C27	1.521820
C27	H43	1.098818
C27	H44	1.093173
C28	H45	1.090328
C28	H46	1.095154
C28	H47	1.096821

Solvation input


CPCM Dielectric	-0.03512413Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.66016846	Eh
Nuclear Repulsion	2862.35707094	Eh
Electronic Energy	-4329.01723940	Eh
One Electron Energy	-7703.17153564	Eh
Two Electron Energy	3374.15429624	Eh
Potential Energy	-2927.49314029	Eh
Kinetic Energy	1460.83297183	Eh
Virial Ratio	2.00398895
Dispersion correction	-0.028207102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.66677	-41.62899	3.03777
y	24.53751	-24.32859	0.20892
z	-4.59031	5.52047	0.93016
μ [Debye]			8.09271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66016846	Eh
Final Single Point Energy	-1466.68837556
CPCM Dielectric	-0.03512413	Eh
Nuclear Repulsion	2862.35707094	Eh
Dispersion correction	-0.028207102	Eh

Report data

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