bicyclopyrone_CONF1499_octanol

Title:	bicyclopyrone_CONF1499_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377122
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_CONF1499_octanol
F	-5.309791	-0.972491	0.188277
F	-4.913625	-2.843438	-0.803717
F	-4.375507	-2.578074	1.263599
O	3.129491	1.434783	-1.646007
O	1.036812	-2.328988	0.238590
O	0.686148	1.127261	-2.014660
O	0.341352	1.366273	1.193203
O	0.092460	4.840497	0.377343
N	-2.411918	-0.824961	0.631207
C	4.374553	-0.034467	-0.270971
C	3.327320	-1.881201	0.735584
C	4.457754	-1.556709	-0.236750
C	4.276403	0.332730	1.229323
C	3.555752	-0.864046	1.880084
C	3.094841	0.358167	-0.923014
C	1.995972	-1.591860	0.084695
C	1.928418	-0.364412	-0.708566
C	0.695102	0.168358	-1.231717
C	-0.631029	-0.422747	-0.886119
C	-1.215661	-0.323705	0.381756
C	-1.354582	-1.027429	-1.898512
C	-0.521878	0.324691	1.552939
C	-2.601378	-1.569879	-1.624289
C	-3.072174	-1.447209	-0.333078
C	-4.422117	-1.969000	0.078145
C	-0.316454	2.581062	0.899080
C	0.748024	3.626251	0.638570
C	0.980693	5.883504	0.071171
H	5.211329	0.452194	-0.772039
H	3.331470	-2.912546	1.087955
H	4.341689	-2.021280	-1.217695
H	5.419487	-1.872131	0.171991
H	5.285994	0.447128	1.624557
H	3.760259	1.279175	1.394226
H	2.623948	-0.575669	2.368458
H	4.181708	-1.323690	2.644812
H	-0.944829	-1.101599	-2.897751
H	-1.285266	0.655399	2.267532
H	0.081433	-0.430022	2.066200
H	-3.166240	-2.059274	-2.404562
H	-0.946020	2.889277	1.743802
H	-0.969724	2.482778	0.022878
H	1.408533	3.712178	1.512899
H	1.375978	3.324897	-0.210688
H	0.395428	6.789886	-0.083623
H	1.694747	6.072704	0.881181
H	1.552473	5.684112	-0.842430
H	2.202131	1.588074	-2.001677

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	1.339076
F2	C25	1.335628
F3	C25	1.333583
O4	C15	1.297313
O4	H48	1.004985
O5	C16	1.219438
O6	C18	1.237972
O7	C22	1.399810
O7	C26	1.412420
O8	C28	1.403767
O8	C27	1.404421
N9	C20	1.320801
N9	C24	1.324000
C10	C15	1.488954
C10	H29	1.090001
C10	C13	1.547692
C10	C12	1.524898
C11	H30	1.089888
C11	C14	1.548117
C11	C16	1.509921
C11	C12	1.525978
C12	H31	1.091582
C12	H32	1.091554
C13	H34	1.090576
C13	H33	1.090216
C13	C14	1.541136
C14	H36	1.089909
C14	H35	1.090839
C15	C17	1.388759
C16	C17	1.463029
C17	C18	1.441735
C18	C19	1.492470
C19	C20	1.399682
C19	C21	1.383513
C20	C22	1.507787
C21	H37	1.082533
C21	C23	1.387065
C22	H38	1.096710
C22	H39	1.094081
C23	C24	1.379827
C23	H40	1.080464
C24	C25	1.504565
C26	C27	1.514397
C26	H41	1.097682
C26	H42	1.097338
C27	H44	1.098353
C27	H43	1.099139
C28	H46	1.096260
C28	H47	1.096064
C28	H45	1.089965

Solvation input


CPCM Dielectric	-0.03524754Eh
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	-1466.66170229	Eh
Nuclear Repulsion	2854.12118034	Eh
Electronic Energy	-4320.78288263	Eh
One Electron Energy	-7687.01167111	Eh
Two Electron Energy	3366.22878847	Eh
Potential Energy	-2927.51802712	Eh
Kinetic Energy	1460.85632483	Eh
Virial Ratio	2.00397396
Dispersion correction	-0.027690228	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.22755	-43.57142	3.65613
y	27.83302	-27.11085	0.72217
z	6.59049	-6.99194	-0.40145
μ [Debye]			9.52751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66170229	Eh
Final Single Point Energy	-1466.68939252
CPCM Dielectric	-0.03524754	Eh
Nuclear Repulsion	2854.12118034	Eh
Dispersion correction	-0.027690228	Eh

Report data

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