bicyclopyrone_CONF509_octanol

Title:	bicyclopyrone_CONF509_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377097
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_CONF509_octanol
F	-4.621284	-3.131358	0.138711
F	-5.359064	-1.539791	1.383389
F	-5.209701	-1.258349	-0.740908
O	0.807939	-1.468937	-1.105335
O	3.088266	1.241756	1.983602
O	0.603164	1.339646	1.970269
O	-0.487175	2.397906	-0.588797
O	2.201726	2.656004	-1.622346
N	-3.006902	-0.041719	0.099243
C	3.167362	-1.663670	-0.876330
C	4.293982	-0.305442	0.662533
C	4.053548	-1.780321	0.357393
C	3.904173	-0.604427	-1.731916
C	4.685680	0.257460	-0.723292
C	1.806034	-1.124938	-0.495089
C	3.002640	0.296335	1.102025
C	1.783645	-0.136310	0.585421
C	0.572209	0.423002	1.140365
C	-0.755388	-0.186221	0.835974
C	-1.817998	0.520509	0.270156
C	-0.977720	-1.493913	1.243423
C	-1.740349	1.969603	-0.147537
C	-2.225989	-2.065806	1.082160
C	-3.204318	-1.285458	0.493610
C	-4.604938	-1.806395	0.309302
C	-0.141545	2.005328	-1.899811
C	1.027068	2.833368	-2.381276
C	2.423011	3.619197	-0.618093
H	3.026614	-2.601314	-1.414191
H	5.055337	-0.115555	1.419347
H	3.593278	-2.327488	1.181793
H	4.996432	-2.272338	0.111789
H	4.584058	-1.111204	-2.416953
H	3.219066	-0.018087	-2.344788
H	4.482670	1.322837	-0.819935
H	5.760855	0.127215	-0.847607
H	-0.179939	-2.067546	1.698094
H	-2.517350	2.142776	-0.902415
H	-1.999962	2.588781	0.717019
H	-2.408094	-3.081378	1.404232
H	-0.978835	2.169431	-2.592431
H	0.103967	0.937536	-1.943714
H	1.245465	2.520286	-3.406968
H	0.742409	3.892515	-2.424463
H	2.374425	4.639982	-1.016243
H	1.719817	3.550746	0.215655
H	3.430089	3.465230	-0.228632
H	2.153417	1.556611	2.182224

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	1.336000
F2	C25	1.339196
F3	C25	1.330050
O4	C15	1.219397
O5	C16	1.295504
O5	H48	1.006244
O6	C18	1.236905
O7	C22	1.395922
O7	C26	1.411501
O8	C28	1.408983
O8	C27	1.409700
N9	C24	1.319616
N9	C20	1.326199
C10	C13	1.548197
C10	C15	1.512875
C10	H29	1.090083
C10	C12	1.523485
C11	C12	1.525184
C11	H30	1.090177
C11	C16	1.490924
C11	C14	1.546220
C12	H32	1.091528
C12	H31	1.091272
C13	H34	1.090311
C13	H33	1.090111
C13	C14	1.539781
C14	H35	1.088844
C14	H36	1.090146
C15	C17	1.464714
C16	C17	1.392842
C17	C18	1.445119
C18	C19	1.492086
C19	C21	1.387626
C19	C20	1.395979
C20	C22	1.510089
C21	C23	1.382477
C21	H37	1.082698
C22	H38	1.097069
C22	H39	1.094640
C23	H40	1.080870
C23	C24	1.382918
C24	C25	1.505683
C26	H42	1.096532
C26	H41	1.098957
C26	C27	1.510998
C27	H43	1.094423
C27	H44	1.097583
C28	H46	1.092842
C28	H47	1.090684
C28	H45	1.096762

Solvation input


CPCM Dielectric	-0.03471491Eh
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	-1466.66002216	Eh
Nuclear Repulsion	2896.35327917	Eh
Electronic Energy	-4363.01330133	Eh
One Electron Energy	-7772.16856369	Eh
Two Electron Energy	3409.15526236	Eh
Potential Energy	-2927.50374634	Eh
Kinetic Energy	1460.84372418	Eh
Virial Ratio	2.00398146
Dispersion correction	-0.029844886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.55658	-47.31079	3.24578
y	20.17717	-20.36770	-0.19054
z	-11.65303	11.83476	0.18173
μ [Debye]			8.27722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66002216	Eh
Final Single Point Energy	-1466.68986705
CPCM Dielectric	-0.03471491	Eh
Nuclear Repulsion	2896.35327917	Eh
Dispersion correction	-0.029844886	Eh

Report data

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