bicyclopyrone_CONF1501_octanol

Title:	bicyclopyrone_CONF1501_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377120
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_CONF1501_octanol
F	-5.294841	-2.028009	-1.001877
F	-4.242415	-3.309888	0.365855
F	-4.994565	-1.408546	1.035045
O	3.141592	1.405486	-1.673886
O	0.969925	-2.258191	0.316767
O	0.695407	1.156965	-2.018709
O	0.331700	1.372408	1.209160
O	0.412949	4.872756	0.469940
N	-2.465737	-0.773726	0.591384
C	4.351189	-0.044579	-0.246331
C	3.269092	-1.847508	0.800965
C	4.409987	-1.566684	-0.172320
C	4.242079	0.365886	1.242941
C	3.513639	-0.810232	1.922608
C	3.082755	0.352301	-0.918070
C	1.943654	-1.545538	0.141456
C	1.901425	-0.339341	-0.685494
C	0.679575	0.206385	-1.225701
C	-0.659380	-0.367427	-0.896005
C	-1.268758	-0.261578	0.357841
C	-1.366864	-0.976535	-1.920028
C	-0.611598	0.394244	1.545467
C	-2.616264	-1.517911	-1.665924
C	-3.108454	-1.397995	-0.380152
C	-4.419594	-2.029690	0.008970
C	-0.216762	2.642375	0.921417
C	0.942726	3.606263	0.766303
C	1.409679	5.852174	0.322463
H	5.200390	0.415698	-0.751376
H	3.251151	-2.871109	1.175083
H	4.292689	-2.054744	-1.141611
H	5.363865	-1.886633	0.251225
H	5.247574	0.493860	1.644502
H	3.722801	1.316284	1.374671
H	2.587949	-0.502749	2.411147
H	4.140488	-1.260160	2.692688
H	-0.937675	-1.054489	-2.910949
H	-1.397281	0.793620	2.197614
H	-0.088259	-0.374908	2.121600
H	-3.169832	-2.013036	-2.451406
H	-0.871571	2.970587	1.738821
H	-0.819897	2.623723	0.004494
H	1.530948	3.631046	1.695180
H	1.615508	3.263106	-0.032623
H	0.921812	6.797748	0.085601
H	1.994037	5.988174	1.240780
H	2.107975	5.612680	-0.488734
H	2.213417	1.568493	-2.028609

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	1.337113
F2	C25	1.340771
F3	C25	1.330128
O4	C15	1.297659
O4	H48	1.006930
O5	C16	1.219326
O6	C18	1.238029
O7	C22	1.399899
O7	C26	1.412948
O8	C27	1.404457
O8	C28	1.405162
N9	C20	1.322723
N9	C24	1.321620
C10	C15	1.489185
C10	C12	1.525037
C10	H29	1.089985
C10	C13	1.548650
C11	C14	1.547200
C11	H30	1.089975
C11	C16	1.510935
C11	C12	1.525709
C12	H32	1.091623
C12	H31	1.091552
C13	H34	1.090990
C13	H33	1.090252
C13	C14	1.541371
C14	H36	1.090137
C14	H35	1.090925
C15	C17	1.388525
C16	C17	1.463059
C17	C18	1.443107
C18	C19	1.493573
C19	C20	1.398097
C19	C21	1.385702
C20	C22	1.507454
C21	H37	1.082684
C21	C23	1.385156
C22	H38	1.096401
C22	H39	1.094261
C23	C24	1.381970
C23	H40	1.081003
C24	C25	1.506500
C26	C27	1.515768
C26	H41	1.097564
C26	H42	1.097665
C27	H43	1.099742
C27	H44	1.099398
C28	H46	1.096940
C28	H47	1.096821
C28	H45	1.090059

Solvation input


CPCM Dielectric	-0.03510631Eh
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	-1466.66093358	Eh
Nuclear Repulsion	2853.71922086	Eh
Electronic Energy	-4320.38015444	Eh
One Electron Energy	-7686.22532502	Eh
Two Electron Energy	3365.84517058	Eh
Potential Energy	-2927.49428770	Eh
Kinetic Energy	1460.83335412	Eh
Virial Ratio	2.00398922
Dispersion correction	-0.027800260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	48.10426	-44.50120	3.60306
y	28.43060	-27.64027	0.79034
z	8.02507	-8.28570	-0.26063
μ [Debye]			9.39936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66093358	Eh
Final Single Point Energy	-1466.68873384
CPCM Dielectric	-0.03510631	Eh
Nuclear Repulsion	2853.71922086	Eh
Dispersion correction	-0.027800260	Eh

Report data

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