bicyclopyrone_CONF1648_octanol

Title:	bicyclopyrone_CONF1648_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377106
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_CONF1648_octanol
F	-5.489848	-1.404079	-1.039780
F	-4.734128	-3.394005	-0.720333
F	-4.983270	-2.054778	0.945430
O	2.990506	1.166549	-2.016948
O	0.746710	-1.525616	1.111059
O	0.497964	1.100652	-2.079201
O	-0.163989	1.632389	0.851428
O	1.587252	4.695533	1.431902
N	-2.890160	-0.578125	0.237060
C	4.237519	-0.185614	-0.526275
C	3.129474	-1.508235	1.062840
C	4.100899	-1.644795	-0.104735
C	4.477530	0.532722	0.821973
C	3.709074	-0.311380	1.856739
C	2.930971	0.270736	-1.079330
C	1.757306	-1.130569	0.554965
C	1.729450	-0.216797	-0.585554
C	0.500815	0.246965	-1.185772
C	-0.801816	-0.421306	-0.878540
C	-1.712404	0.003760	0.088263
C	-1.156434	-1.493161	-1.683145
C	-1.454371	1.134640	1.038075
C	-2.385027	-2.109303	-1.514561
C	-3.215694	-1.596597	-0.537205
C	-4.608526	-2.122612	-0.330341
C	0.021916	2.940100	1.341182
C	1.430624	3.371174	0.989834
C	2.846185	5.227922	1.110360
H	5.029218	0.005524	-1.251035
H	3.041004	-2.405972	1.674779
H	3.740129	-2.295937	-0.902929
H	5.063241	-2.032112	0.234830
H	5.547980	0.530276	1.028389
H	4.159873	1.575850	0.801543
H	2.932390	0.258703	2.368683
H	4.382129	-0.686686	2.627610
H	-0.473309	-1.856213	-2.440894
H	-2.213818	1.909203	0.863442
H	-1.602540	0.776809	2.065982
H	-2.668303	-2.946512	-2.136580
H	-0.125132	2.975010	2.428343
H	-0.703646	3.627739	0.887094
H	2.161021	2.706263	1.472892
H	1.584896	3.294656	-0.096137
H	2.888765	6.247564	1.493628
H	3.666419	4.657085	1.562851
H	3.016350	5.260664	0.027217
H	2.046389	1.396880	-2.272590

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	1.340269
F2	C25	1.335781
F3	C25	1.331400
O4	H48	1.004869
O4	C15	1.298134
O5	C16	1.219265
O6	C18	1.235720
O7	C22	1.395592
O7	C26	1.408733
O8	C28	1.404186
O8	C27	1.404950
N9	C20	1.322059
N9	C24	1.320130
C10	C12	1.524982
C10	H29	1.090228
C10	C13	1.546410
C10	C15	1.490367
C11	C14	1.548765
C11	C16	1.511097
C11	H30	1.090059
C11	C12	1.524974
C12	H32	1.091522
C12	H31	1.091446
C13	H33	1.090173
C13	H34	1.090614
C13	C14	1.540706
C14	H35	1.091018
C14	H36	1.090000
C15	C17	1.387500
C16	C17	1.461690
C17	C18	1.443912
C18	C19	1.495936
C19	C20	1.394475
C19	C21	1.386368
C20	C22	1.499204
C21	H37	1.082890
C21	C23	1.384735
C22	H39	1.098449
C22	H38	1.098728
C23	H40	1.080774
C23	C24	1.381340
C24	C25	1.503152
C26	H42	1.097945
C26	H41	1.097616
C26	C27	1.514506
C27	H44	1.099540
C27	H43	1.099514
C28	H45	1.090127
C28	H46	1.096990
C28	H47	1.096917

Solvation input


CPCM Dielectric	-0.03726285Eh
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	-1466.66003212	Eh
Nuclear Repulsion	2839.41584906	Eh
Electronic Energy	-4306.07588118	Eh
One Electron Energy	-7657.73885715	Eh
Two Electron Energy	3351.66297597	Eh
Potential Energy	-2927.53547344	Eh
Kinetic Energy	1460.87544132	Eh
Virial Ratio	2.00395967
Dispersion correction	-0.027146504	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	53.48655	-49.45400	4.03255
y	27.63103	-27.41753	0.21350
z	10.84305	-11.38293	-0.53988
μ [Debye]			10.35560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66003212	Eh
Final Single Point Energy	-1466.68717862
CPCM Dielectric	-0.03726285	Eh
Nuclear Repulsion	2839.41584906	Eh
Dispersion correction	-0.027146504	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License