bicyclopyrone_CONF508_octanol

Title:	bicyclopyrone_CONF508_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377098
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_CONF508_octanol
F	-4.621531	-2.399711	-1.146519
F	-5.041187	-2.708240	0.943094
F	-5.494471	-0.820259	0.015735
O	0.936286	-2.037052	-0.600550
O	3.055841	1.370893	1.844492
O	0.588346	1.206736	1.971045
O	0.234862	1.345912	-1.388811
O	1.965060	3.505804	-0.431253
N	-2.608920	-0.688780	-0.602556
C	3.262165	-1.618045	-0.926320
C	4.325940	0.010003	0.388080
C	4.334743	-1.495890	0.152990
C	3.616289	-0.466852	-1.900259
C	4.373825	0.572835	-1.051624
C	1.906046	-1.355232	-0.315347
C	3.018340	0.397885	0.988681
C	1.834515	-0.228643	0.614190
C	0.594488	0.287000	1.140451
C	-0.743472	-0.296659	0.813757
C	-1.395164	-0.196727	-0.420596
C	-1.424875	-0.895860	1.862128
C	-0.777993	0.417668	-1.648769
C	-2.687974	-1.429759	1.657429
C	-3.226152	-1.302406	0.393314
C	-4.599739	-1.816048	0.052150
C	-0.208152	2.678435	-1.212176
C	0.961921	3.613854	-1.413908
C	1.729258	4.300722	0.706225
H	3.242938	-2.590250	-1.418503
H	5.141825	0.375437	1.011938
H	4.123938	-2.079232	1.051295
H	5.306615	-1.811094	-0.231431
H	4.251409	-0.854788	-2.696638
H	2.732052	-0.046037	-2.380765
H	3.948668	1.573919	-1.122557
H	5.417725	0.646585	-1.357869
H	-0.965781	-0.972474	2.839619
H	-0.340058	-0.388473	-2.244868
H	-1.581283	0.850180	-2.257104
H	-3.214308	-1.913836	2.467445
H	-0.671866	2.818612	-0.226968
H	-0.969311	2.931031	-1.961378
H	1.428896	3.393051	-2.378118
H	0.575961	4.639879	-1.472990
H	2.581399	4.191708	1.376440
H	1.640057	5.362069	0.444278
H	0.824501	4.015906	1.253413
H	2.107244	1.552469	2.129348

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	1.333396
F2	C25	1.335913
F3	C25	1.339204
O4	C15	1.219284
O5	C16	1.296365
O5	H48	1.006950
O6	C18	1.239289
O7	C26	1.415302
O7	C22	1.398245
O8	C27	1.408394
O8	C28	1.407606
N9	C24	1.322599
N9	C20	1.322282
C10	C15	1.510436
C10	C13	1.548937
C10	H29	1.089861
C10	C12	1.526517
C11	H30	1.090142
C11	C12	1.524158
C11	C14	1.546551
C11	C16	1.490299
C12	H32	1.091636
C12	H31	1.091640
C13	H33	1.089996
C13	H34	1.090801
C13	C14	1.541101
C14	H35	1.089935
C14	H36	1.090391
C15	C17	1.462313
C16	C17	1.390763
C17	C18	1.442396
C18	C19	1.495835
C19	C20	1.399399
C19	C21	1.386519
C20	C22	1.505586
C21	C23	1.386495
C21	H37	1.082648
C22	H39	1.096546
C22	H38	1.094068
C23	C24	1.379797
C23	H40	1.080502
C24	C25	1.505643
C26	C27	1.511547
C26	H41	1.097868
C26	H42	1.097484
C27	H43	1.093856
C27	H44	1.097808
C28	H46	1.096827
C28	H45	1.089595
C28	H47	1.095043

Solvation input


CPCM Dielectric	-0.03423275Eh
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	-1466.66167535	Eh
Nuclear Repulsion	2897.59422994	Eh
Electronic Energy	-4364.25590530	Eh
One Electron Energy	-7775.05401540	Eh
Two Electron Energy	3410.79811011	Eh
Potential Energy	-2927.49771057	Eh
Kinetic Energy	1460.83603522	Eh
Virial Ratio	2.00398788
Dispersion correction	-0.029337298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.56124	-45.07082	2.49043
y	25.92222	-24.60330	1.31893
z	-6.60665	7.11060	0.50396
μ [Debye]			7.27673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66167535	Eh
Final Single Point Energy	-1466.69101265
CPCM Dielectric	-0.03423275	Eh
Nuclear Repulsion	2897.59422994	Eh
Dispersion correction	-0.029337298	Eh

Report data

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