bicyclopyrone_CONF1480_octanol

Title:	bicyclopyrone_CONF1480_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377127
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_CONF1480_octanol
F	-5.062418	-1.672136	0.986680
F	-5.508113	-1.161269	-1.054699
F	-4.759763	-3.119468	-0.576242
O	2.976870	1.480752	-1.818511
O	0.862742	-1.838169	0.760250
O	0.477488	1.484630	-1.680115
O	-0.027578	1.276798	1.474369
O	1.971426	3.282204	0.688147
N	-2.897860	-0.306423	0.313852
C	4.280351	-0.074132	-0.603681
C	3.240131	-1.705472	0.722767
C	4.198032	-1.589385	-0.457345
C	4.506872	0.395118	0.854794
C	3.793318	-0.660083	1.721582
C	2.953902	0.437039	-1.047472
C	1.849390	-1.286416	0.305747
C	1.773260	-0.153547	-0.618273
C	0.521881	0.438031	-1.023503
C	-0.782286	-0.241000	-0.761742
C	-1.697836	0.233088	0.178345
C	-1.155040	-1.301626	-1.570053
C	-1.374399	1.379516	1.090920
C	-2.413833	-1.860698	-1.427361
C	-3.243980	-1.316408	-0.465164
C	-4.647233	-1.823486	-0.269261
C	0.437945	2.353783	2.260971
C	0.834164	3.572852	1.462424
C	2.347615	4.354590	-0.137521
H	5.057881	0.275387	-1.283113
H	3.188933	-2.704928	1.154864
H	3.847427	-2.094434	-1.359128
H	5.177168	-1.998088	-0.200985
H	5.579033	0.407581	1.051525
H	4.138035	1.405929	1.029442
H	3.007725	-0.229241	2.343950
H	4.496885	-1.148066	2.396207
H	-0.469258	-1.694814	-2.309993
H	-1.584036	2.323831	0.569569
H	-2.043073	1.340422	1.959048
H	-2.718771	-2.689004	-2.051501
H	1.303070	1.982746	2.816531
H	-0.315628	2.650604	3.000556
H	0.003177	3.914703	0.828753
H	1.039817	4.388105	2.171140
H	2.552160	5.265740	0.438152
H	3.260746	4.077645	-0.663190
H	1.577949	4.594186	-0.881227
H	2.028224	1.767842	-1.968729

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	1.331418
F2	C25	1.340358
F3	C25	1.336589
O4	C15	1.297831
O4	H48	1.002455
O5	C16	1.218392
O6	C18	1.236317
O7	C26	1.412569
O7	C22	1.404105
O8	C28	1.404727
O8	C27	1.406181
N9	C20	1.322684
N9	C24	1.321641
C10	H29	1.090112
C10	C12	1.524527
C10	C15	1.489199
C10	C13	1.548760
C11	C16	1.511183
C11	C14	1.548059
C11	H30	1.090065
C11	C12	1.524374
C12	H32	1.091543
C12	H31	1.091426
C13	H34	1.090083
C13	H33	1.090132
C13	C14	1.540756
C14	H36	1.090070
C14	H35	1.090928
C15	C17	1.388135
C16	C17	1.463899
C17	C18	1.442264
C18	C19	1.493470
C19	C20	1.395262
C19	C21	1.384644
C20	C22	1.500567
C21	H37	1.082777
C21	C23	1.384732
C22	H38	1.098856
C22	H39	1.096494
C23	H40	1.081031
C23	C24	1.382468
C24	C25	1.504867
C26	H41	1.093049
C26	C27	1.510230
C26	H42	1.096796
C27	H44	1.099640
C27	H43	1.099518
C28	H45	1.097011
C28	H47	1.096764
C28	H46	1.089419

Solvation input


CPCM Dielectric	-0.03857790Eh
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	-1466.66311089	Eh
Nuclear Repulsion	2887.64148272	Eh
Electronic Energy	-4354.30459361	Eh
One Electron Energy	-7755.69406780	Eh
Two Electron Energy	3401.38947419	Eh
Potential Energy	-2927.52153330	Eh
Kinetic Energy	1460.85842241	Eh
Virial Ratio	2.00397348
Dispersion correction	-0.028699387	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.27026	-47.89102	3.37924
y	25.70466	-24.41992	1.28474
z	9.28804	-9.69210	-0.40406
μ [Debye]			9.24637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66311089	Eh
Final Single Point Energy	-1466.69181028
CPCM Dielectric	-0.0385779	Eh
Nuclear Repulsion	2887.64148272	Eh
Dispersion correction	-0.028699387	Eh

Report data

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