bicyclopyrone_CONF592_octanol

Title:	bicyclopyrone_CONF592_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377087
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_CONF592_octanol
F	-5.544938	-0.824151	0.786685
F	-4.982285	-1.967747	-0.943401
F	-4.944184	-2.877369	1.008235
O	0.895621	-1.807566	-0.857136
O	2.978139	1.450216	1.824098
O	0.473961	1.458990	1.644202
O	-0.052569	1.269381	-1.492722
O	1.953999	3.261659	-0.673978
N	-2.925256	-0.285642	-0.277120
C	3.273229	-1.694588	-0.766665
C	4.294797	-0.091317	0.607610
C	4.205563	-1.603598	0.436179
C	3.855193	-0.637562	-1.736583
C	4.551965	0.402225	-0.837602
C	1.876529	-1.273965	-0.370114
C	2.961808	0.420384	1.033123
C	1.788376	-0.158789	0.573773
C	0.529311	0.418389	0.980265
C	-0.772436	-0.269165	0.724439
C	-1.711753	0.227836	-0.182298
C	-1.130212	-1.341060	1.522161
C	-1.395762	1.373406	-1.097975
C	-2.404776	-1.876957	1.419621
C	-3.263738	-1.296001	0.508342
C	-4.687011	-1.750360	0.339253
C	0.417139	2.358109	-2.258474
C	0.811425	3.563233	-1.436722
C	2.328107	4.317932	0.173229
H	3.225174	-2.686536	-1.216076
H	5.060307	0.242070	1.308536
H	3.828573	-2.117532	1.322366
H	5.186898	-2.018038	0.198335
H	4.572596	-1.119130	-2.401253
H	3.086926	-0.193822	-2.371440
H	4.185381	1.415775	-1.002449
H	5.627692	0.419795	-1.013594
H	-0.424580	-1.756861	2.230141
H	-2.071233	1.335325	-1.960849
H	-1.600784	2.317050	-0.574001
H	-2.698919	-2.712219	2.038455
H	-0.331768	2.667547	-2.997334
H	1.285242	1.996205	-2.815262
H	1.009273	4.395548	-2.127278
H	-0.017846	3.886182	-0.790895
H	1.554811	4.545790	0.916619
H	3.237171	4.028858	0.698676
H	2.537864	5.238796	-0.384543
H	2.031981	1.743280	1.963274

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	1.339439
F2	C25	1.334033
F3	C25	1.335599
O4	C15	1.218237
O5	C16	1.298639
O5	H48	1.000236
O6	C18	1.235608
O7	C26	1.411499
O7	C22	1.403857
O8	C28	1.404788
O8	C27	1.406485
N9	C20	1.321075
N9	C24	1.323762
C10	C15	1.511604
C10	C13	1.548137
C10	H29	1.090064
C10	C12	1.524585
C11	H30	1.090160
C11	C12	1.524580
C11	C16	1.489886
C11	C14	1.548663
C12	H32	1.091489
C12	H31	1.091594
C13	H33	1.090120
C13	H34	1.090955
C13	C14	1.541043
C14	H35	1.090340
C14	H36	1.090170
C15	C17	1.463664
C16	C17	1.386862
C17	C18	1.443473
C18	C19	1.494230
C19	C20	1.396960
C19	C21	1.383229
C20	C22	1.500215
C21	C23	1.386439
C21	H37	1.082609
C22	H39	1.098657
C22	H38	1.096477
C23	H40	1.080342
C23	C24	1.380491
C24	C25	1.503575
C26	H42	1.092973
C26	C27	1.510980
C26	H41	1.096598
C27	H44	1.099581
C27	H43	1.099436
C28	H45	1.096601
C28	H46	1.089062
C28	H47	1.096858

Solvation input


CPCM Dielectric	-0.03880253Eh
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	-1466.66369852	Eh
Nuclear Repulsion	2886.73367347	Eh
Electronic Energy	-4353.39737199	Eh
One Electron Energy	-7753.86433840	Eh
Two Electron Energy	3400.46696642	Eh
Potential Energy	-2927.51883026	Eh
Kinetic Energy	1460.85513175	Eh
Virial Ratio	2.00397614
Dispersion correction	-0.028668562	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.62176	-48.18923	3.43253
y	25.09120	-23.86995	1.22125
z	-9.44595	9.90467	0.45872
μ [Debye]			9.33368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66369852	Eh
Final Single Point Energy	-1466.69236708
CPCM Dielectric	-0.03880253	Eh
Nuclear Repulsion	2886.73367347	Eh
Dispersion correction	-0.028668562	Eh

Report data

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