bicyclopyrone_CONF1464_octanol

Title:	bicyclopyrone_CONF1464_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377131
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_CONF1464_octanol
F	-4.862678	-2.711758	0.856162
F	-5.325404	-0.839627	-0.100374
F	-4.455002	-2.436512	-1.241216
O	3.221706	1.529232	1.374459
O	1.051960	-2.079557	-0.717548
O	0.782868	1.258018	1.730012
O	0.214543	1.577625	-1.425635
O	0.234117	5.055452	-0.410690
N	-2.483694	-0.641216	-0.720115
C	4.463091	0.041490	0.017899
C	3.406185	-1.800534	-0.976940
C	4.198419	-0.554707	-1.360095
C	4.960577	-1.181558	0.823604
C	4.225517	-2.383815	0.199990
C	3.166662	0.490591	0.599630
C	2.035798	-1.399927	-0.478571
C	1.982994	-0.190788	0.342024
C	0.763605	0.322317	0.918781
C	-0.575156	-0.285338	0.647452
C	-1.272972	-0.139381	-0.557107
C	-1.202836	-0.942989	1.691401
C	-0.688796	0.560559	-1.756262
C	-2.466101	-1.486690	1.506160
C	-3.053426	-1.310457	0.270270
C	-4.428402	-1.832417	-0.051067
C	-0.394912	2.786061	-1.017827
C	0.720193	3.804461	-0.828627
C	-0.051418	5.132378	0.965990
H	5.174092	0.868101	0.025957
H	3.285088	-2.515302	-1.790907
H	3.660727	0.119465	-2.029416
H	5.139736	-0.827898	-1.840462
H	6.039225	-1.266867	0.689559
H	4.780778	-1.078405	1.893941
H	3.597299	-2.910145	0.919522
H	4.937012	-3.113090	-0.187487
H	-0.704423	-1.055798	2.645832
H	-0.141923	-0.172943	-2.356145
H	-1.511441	0.930681	-2.379721
H	-2.956541	-2.014983	2.311100
H	-0.968340	2.647275	-0.092386
H	-1.096982	3.139979	-1.784039
H	1.469474	3.415633	-0.125854
H	1.226358	3.963432	-1.784581
H	0.821499	4.877421	1.579023
H	-0.332641	6.162298	1.187393
H	-0.879663	4.485150	1.272977
H	2.293389	1.679489	1.736213

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	1.336002
F2	C25	1.338908
F3	C25	1.334951
O4	H48	1.007579
O4	C15	1.296983
O5	C16	1.219403
O6	C18	1.238549
O7	C22	1.399914
O7	C26	1.413528
O8	C27	1.405674
O8	C28	1.408082
N9	C20	1.320704
N9	C24	1.324138
C10	C12	1.524588
C10	H29	1.090355
C10	C15	1.490245
C10	C13	1.546771
C11	C12	1.525296
C11	H30	1.090000
C11	C16	1.512223
C11	C14	1.548123
C12	H31	1.091609
C12	H32	1.091542
C13	H34	1.090225
C13	H33	1.090288
C13	C14	1.540983
C14	H36	1.090048
C14	H35	1.090600
C15	C17	1.389859
C16	C17	1.462252
C17	C18	1.443203
C18	C19	1.495040
C19	C20	1.399719
C19	C21	1.384311
C20	C22	1.506370
C21	C23	1.387719
C21	H37	1.082626
C22	H39	1.096557
C22	H38	1.094054
C23	H40	1.080534
C23	C24	1.379650
C24	C25	1.505410
C26	C27	1.521971
C26	H42	1.097835
C26	H41	1.097507
C27	H44	1.093308
C27	H43	1.098408
C28	H46	1.090340
C28	H47	1.095050
C28	H45	1.096721

Solvation input


CPCM Dielectric	-0.03531468Eh
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	-1466.66081699	Eh
Nuclear Repulsion	2844.09128147	Eh
Electronic Energy	-4310.75209846	Eh
One Electron Energy	-7666.70687263	Eh
Two Electron Energy	3355.95477417	Eh
Potential Energy	-2927.48644271	Eh
Kinetic Energy	1460.82562572	Eh
Virial Ratio	2.00399445
Dispersion correction	-0.027253768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.42259	-42.18964	3.23296
y	21.60420	-21.64715	-0.04295
z	0.31580	0.84668	1.16248
μ [Debye]			8.73329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66081699	Eh
Final Single Point Energy	-1466.68807076
CPCM Dielectric	-0.03531468	Eh
Nuclear Repulsion	2844.09128147	Eh
Dispersion correction	-0.027253768	Eh

Report data

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