bicyclopyrone_CONF657_octanol

Title:	bicyclopyrone_CONF657_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377077
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_CONF657_octanol
F	-4.585020	-3.248317	-0.449364
F	-4.807533	-1.833762	1.157074
F	-5.377049	-1.288549	-0.844730
O	0.947829	-1.998424	0.779656
O	3.156756	1.467644	-1.503825
O	0.751434	1.076505	-1.993332
O	-0.004811	1.785003	1.011038
O	0.862286	4.451191	1.353545
N	-2.580403	-0.621852	0.516100
C	3.258780	-1.590271	1.197041
C	4.332698	0.179643	0.094662
C	3.974204	-0.278494	1.503841
C	4.191227	-2.259945	0.158195
C	4.931708	-1.099985	-0.535122
C	1.922475	-1.301657	0.552894
C	3.074405	0.513889	-0.628632
C	1.897015	-0.183491	-0.389011
C	0.706557	0.231242	-1.090004
C	-0.627145	-0.380196	-0.811884
C	-1.377737	-0.102963	0.333155
C	-1.181716	-1.199527	-1.781841
C	-0.864139	0.770683	1.448076
C	-2.432038	-1.757005	-1.573492
C	-3.081567	-1.434789	-0.396371
C	-4.466880	-1.956611	-0.121700
C	-0.668695	2.887156	0.426175
C	0.336936	3.970202	0.141899
C	1.827331	5.452510	1.161076
H	3.093547	-2.220800	2.070747
H	5.015883	1.028271	0.053377
H	3.358548	0.439105	2.049384
H	4.879779	-0.457638	2.086267
H	4.893751	-2.911845	0.677657
H	3.642304	-2.887550	-0.544913
H	4.832496	-1.117076	-1.620709
H	5.998839	-1.126166	-0.313387
H	-0.635134	-1.423617	-2.689162
H	-1.722936	1.171406	1.999859
H	-0.299565	0.149986	2.150389
H	-2.873721	-2.409483	-2.314269
H	-1.451050	3.263830	1.098572
H	-1.160693	2.612359	-0.515362
H	1.135881	3.585212	-0.508124
H	-0.169568	4.768379	-0.418830
H	2.690186	5.091827	0.587096
H	1.420071	6.327861	0.639538
H	2.180249	5.773920	2.141377
H	2.256807	1.546548	-1.946272

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	1.337843
F2	C25	1.329060
F3	C25	1.340704
O4	C15	1.219361
O5	C16	1.297071
O5	H48	1.005929
O6	C18	1.237936
O7	C26	1.413346
O7	C22	1.399390
O8	C27	1.405500
O8	C28	1.403922
N9	C24	1.320846
N9	C20	1.322543
C10	C15	1.511269
C10	C12	1.525358
C10	H29	1.090060
C10	C13	1.548264
C11	C16	1.489354
C11	H30	1.090237
C11	C14	1.546896
C11	C12	1.524530
C12	H32	1.091503
C12	H31	1.091603
C13	H34	1.090672
C13	C14	1.540944
C13	H33	1.090117
C14	H35	1.090245
C14	H36	1.090239
C15	C17	1.462234
C16	C17	1.389246
C17	C18	1.442423
C18	C19	1.493308
C19	C21	1.385521
C19	C20	1.396911
C20	C22	1.506681
C21	H37	1.082682
C21	C23	1.384737
C22	H39	1.094190
C22	H38	1.096620
C23	H40	1.081463
C23	C24	1.382507
C24	C25	1.505601
C26	H41	1.098217
C26	C27	1.505023
C26	H42	1.097300
C27	H44	1.099113
C27	H43	1.099573
C28	H47	1.090342
C28	H46	1.097316
C28	H45	1.097299

Solvation input


CPCM Dielectric	-0.03727317Eh
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	-1466.66333560	Eh
Nuclear Repulsion	2842.08700736	Eh
Electronic Energy	-4308.75034296	Eh
One Electron Energy	-7663.41830010	Eh
Two Electron Energy	3354.66795714	Eh
Potential Energy	-2927.52900860	Eh
Kinetic Energy	1460.86567300	Eh
Virial Ratio	2.00396865
Dispersion correction	-0.026616603	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.49664	-45.16085	3.33579
y	25.66507	-24.91367	0.75141
z	4.51971	-5.60042	-1.08070
μ [Debye]			9.11512

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6633356	Eh
Final Single Point Energy	-1466.68995221
CPCM Dielectric	-0.03727317	Eh
Nuclear Repulsion	2842.08700736	Eh
Dispersion correction	-0.026616603	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License