bicyclopyrone_CONF609_octanol

Title:	bicyclopyrone_CONF609_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377084
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_CONF609_octanol
F	-5.123745	-1.234457	0.908587
F	-5.370842	-1.560653	-1.200649
F	-4.727403	-3.176753	0.068890
O	0.636388	-0.977403	1.632931
O	3.195443	0.921194	-1.820483
O	0.804071	0.522051	-2.269252
O	-0.512177	2.419344	-0.467053
O	1.975708	3.100120	0.568121
N	-3.003758	-0.148558	-0.458335
C	3.013484	-0.940709	1.801825
C	4.258888	0.168883	0.151374
C	3.895234	0.293000	1.626516
C	3.810351	-2.048222	1.071970
C	4.689471	-1.312111	0.041958
C	1.696408	-0.701978	1.098015
C	3.030757	0.342526	-0.675006
C	1.791997	-0.132654	-0.249706
C	0.670833	0.023956	-1.143068
C	-0.681762	-0.499618	-0.797327
C	-1.792532	0.338734	-0.676523
C	-0.876035	-1.868544	-0.712534
C	-1.727892	1.838469	-0.834008
C	-2.149299	-2.372764	-0.506482
C	-3.175202	-1.456219	-0.379048
C	-4.603633	-1.865850	-0.147367
C	-0.333455	2.620074	0.918952
C	0.786448	3.608605	1.117877
C	3.049633	3.998170	0.668374
H	2.809982	-1.189483	2.843247
H	5.031466	0.860479	-0.185276
H	3.392885	1.228476	1.876447
H	4.793233	0.216232	2.242547
H	4.426635	-2.583093	1.794581
H	3.156204	-2.788548	0.609259
H	4.585963	-1.705980	-0.969467
H	5.745624	-1.382727	0.303945
H	-0.039189	-2.547704	-0.816714
H	-1.887726	2.076081	-1.890568
H	-2.570349	2.273943	-0.283076
H	-2.311495	-3.439035	-0.444775
H	-0.118352	1.677749	1.437008
H	-1.238758	3.039327	1.376098
H	0.519475	4.567260	0.649964
H	0.891995	3.797838	2.195446
H	3.299864	4.233527	1.710295
H	3.921061	3.537473	0.202233
H	2.844780	4.943187	0.149272
H	2.298358	0.919000	-2.287080

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	1.335744
F2	C25	1.338341
F3	C25	1.334374
O4	C15	1.218867
O5	C16	1.293868
O5	H48	1.011177
O6	C18	1.238605
O7	C22	1.396436
O7	C26	1.411823
O8	C28	1.403517
O8	C27	1.405392
N9	C24	1.321233
N9	C20	1.323680
C10	C13	1.547343
C10	C15	1.512293
C10	H29	1.089891
C10	C12	1.526517
C11	C14	1.546194
C11	C16	1.490423
C11	H30	1.090190
C11	C12	1.524366
C12	H32	1.091691
C12	H31	1.090842
C13	H34	1.090914
C13	H33	1.089981
C13	C14	1.541310
C14	H35	1.090334
C14	H36	1.090451
C15	C17	1.466158
C16	C17	1.393270
C17	C18	1.442093
C18	C19	1.491033
C19	C21	1.385240
C19	C20	1.396867
C20	C22	1.509366
C21	H37	1.082785
C21	C23	1.384881
C22	H39	1.096767
C22	H38	1.094681
C23	H40	1.080300
C23	C24	1.381583
C24	C25	1.503958
C26	H41	1.096644
C26	H42	1.097419
C26	C27	1.506966
C27	H44	1.099138
C27	H43	1.099653
C28	H46	1.090374
C28	H45	1.097091
C28	H47	1.097492

Solvation input


CPCM Dielectric	-0.03718761Eh
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	-1466.66207719	Eh
Nuclear Repulsion	2886.87362575	Eh
Electronic Energy	-4353.53570294	Eh
One Electron Energy	-7753.59034416	Eh
Two Electron Energy	3400.05464122	Eh
Potential Energy	-2927.52080719	Eh
Kinetic Energy	1460.85873001	Eh
Virial Ratio	2.00397256
Dispersion correction	-0.028663207	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.66167	-47.99364	3.66803
y	22.31856	-22.10080	0.21776
z	10.40351	-9.48088	0.92263
μ [Debye]			9.62972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66207719	Eh
Final Single Point Energy	-1466.69074039
CPCM Dielectric	-0.03718761	Eh
Nuclear Repulsion	2886.87362575	Eh
Dispersion correction	-0.028663207	Eh

Report data

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