bicyclopyrone_CONF1626_octanol

Title:	bicyclopyrone_CONF1626_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377110
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_CONF1626_octanol
F	-4.777032	-2.981153	-0.807224
F	-5.171395	-1.195540	0.325426
F	-5.226445	-1.136295	-1.821227
O	3.319513	0.917942	-2.076010
O	0.940948	-1.566841	1.133117
O	0.860690	0.936723	-2.204085
O	-0.220729	2.171110	0.310407
O	1.119604	3.787193	2.293205
N	-2.867857	-0.029467	-0.547365
C	4.489459	-0.353327	-0.463417
C	3.319100	-1.616296	1.125897
C	4.323145	-1.798504	-0.006078
C	4.673345	0.413230	0.869630
C	3.913117	-0.426627	1.914201
C	3.212082	0.089106	-1.088188
C	1.967212	-1.215390	0.575784
C	1.980013	-0.349397	-0.604707
C	0.791315	0.118501	-1.276919
C	-0.566570	-0.422534	-0.981572
C	-1.626189	0.418941	-0.629074
C	-0.838528	-1.757181	-1.231420
C	-1.429303	1.885841	-0.333665
C	-2.143006	-2.217908	-1.154599
C	-3.118176	-1.299898	-0.817564
C	-4.578226	-1.661583	-0.774062
C	-0.193554	1.805756	1.675383
C	1.053617	2.382062	2.307418
C	0.234739	4.415378	3.187934
H	5.311928	-0.189313	-1.159713
H	3.188530	-2.500434	1.750212
H	3.981457	-2.468305	-0.797331
H	5.269096	-2.186581	0.376177
H	5.737585	0.462879	1.099705
H	4.314688	1.441453	0.809020
H	3.149637	0.144507	2.443197
H	4.597539	-0.811631	2.670500
H	-0.044456	-2.437704	-1.510726
H	-1.431660	2.443990	-1.273968
H	-2.291736	2.235146	0.247104
H	-2.370824	-3.253810	-1.360122
H	-0.171111	0.717100	1.803013
H	-1.098221	2.161646	2.186204
H	1.124505	1.990556	3.331909
H	1.934239	2.026854	1.764757
H	0.480272	5.477592	3.205205
H	-0.816116	4.321042	2.893061
H	0.335395	4.025338	4.208358
H	2.380307	1.156794	-2.365823

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	1.334874
F2	C25	1.333386
F3	C25	1.338906
O4	H48	1.011509
O4	C15	1.293949
O5	C16	1.219572
O6	C18	1.238522
O7	C22	1.398877
O7	C26	1.413287
O8	C27	1.406751
O8	C28	1.406465
N9	C20	1.322681
N9	C24	1.322748
C10	H29	1.090039
C10	C12	1.524912
C10	C13	1.548689
C10	C15	1.489221
C11	C16	1.513589
C11	C14	1.545830
C11	H30	1.090192
C11	C12	1.524032
C12	H32	1.091580
C12	H31	1.091543
C13	H33	1.089957
C13	H34	1.090665
C13	C14	1.540920
C14	H36	1.090252
C14	H35	1.090382
C15	C17	1.394286
C16	C17	1.464127
C17	C18	1.443537
C18	C19	1.491241
C19	C20	1.398259
C19	C21	1.384799
C20	C22	1.509247
C21	H37	1.082439
C21	C23	1.385581
C22	H38	1.093483
C22	H39	1.096858
C23	H40	1.080386
C23	C24	1.381047
C24	C25	1.504810
C26	H41	1.096342
C26	H42	1.098189
C26	C27	1.512294
C27	H43	1.099038
C27	H44	1.093686
C28	H45	1.090359
C28	H47	1.097054
C28	H46	1.095512

Solvation input


CPCM Dielectric	-0.03902482Eh
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	-1466.66173273	Eh
Nuclear Repulsion	2845.15350695	Eh
Electronic Energy	-4311.81523968	Eh
One Electron Energy	-7669.02300605	Eh
Two Electron Energy	3357.20776637	Eh
Potential Energy	-2927.50999071	Eh
Kinetic Energy	1460.84825798	Eh
Virial Ratio	2.00397952
Dispersion correction	-0.027403376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.14362	-42.94947	3.19415
y	19.08641	-20.19399	-1.10758
z	21.67249	-20.93254	0.73995
μ [Debye]			8.79655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66173273	Eh
Final Single Point Energy	-1466.68913611
CPCM Dielectric	-0.03902482	Eh
Nuclear Repulsion	2845.15350695	Eh
Dispersion correction	-0.027403376	Eh

Report data

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