bicyclopyrone_CONF931_octanol

Title:	bicyclopyrone_CONF931_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377043
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_CONF931_octanol
F	4.568200	2.428640	-1.203652
F	5.051362	2.691488	0.878271
F	5.471464	0.821465	-0.103851
O	-0.957479	2.166870	-0.350470
O	-2.957934	-1.417533	1.916560
O	-0.516552	-1.268717	1.969452
O	-0.252827	-1.316185	-1.429385
O	-1.615938	-3.440362	-0.187338
N	2.549193	0.751876	-0.644317
C	-3.258651	1.674928	-0.739238
C	-4.277905	-0.106765	0.424224
C	-4.351151	1.411729	0.294505
C	-3.528516	0.589280	-1.806110
C	-4.189072	-0.578179	-1.047285
C	-1.901987	1.429645	-0.125519
C	-2.996070	-0.484021	1.100839
C	-1.799065	0.243011	0.727374
C	-0.583162	-0.258060	1.159661
C	0.753282	0.292682	0.834648
C	1.341793	0.256974	-0.435877
C	1.490265	0.815888	1.885884
C	0.665777	-0.290433	-1.667641
C	2.748651	1.347610	1.651605
C	3.219739	1.298933	0.355764
C	4.582560	1.819506	-0.018549
C	0.328690	-2.593697	-1.266727
C	-0.760140	-3.633627	-1.283782
C	-2.651322	-4.387195	-0.129845
H	-3.280669	2.682604	-1.154335
H	-5.115471	-0.552768	0.960637
H	-4.198909	1.938964	1.238881
H	-5.325281	1.709857	-0.098370
H	-4.205215	0.994828	-2.558771
H	-2.621299	0.286216	-2.330788
H	-3.633373	-1.511489	-1.148482
H	-5.196416	-0.768633	-1.417960
H	1.078268	0.838289	2.886723
H	0.122286	0.526911	-2.150594
H	1.448973	-0.600644	-2.369902
H	3.321269	1.772411	2.463561
H	0.902932	-2.657323	-0.333149
H	1.022307	-2.812045	-2.088596
H	-1.314930	-3.577665	-2.231687
H	-0.285223	-4.624424	-1.250483
H	-3.278162	-4.150947	0.729813
H	-3.280723	-4.372149	-1.028146
H	-2.269149	-5.408387	-0.006361
H	-1.477309	-1.551315	2.169040

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	1.332561
F2	C25	1.335820
F3	C25	1.339221
O4	C15	1.219098
O5	C16	1.240282
O6	C18	1.296775
O6	H48	1.021152
O7	C26	1.413031
O7	C22	1.397414
O8	C28	1.404214
O8	C27	1.404255
N9	C24	1.322522
N9	C20	1.321435
C10	C15	1.509090
C10	H29	1.090046
C10	C13	1.545857
C10	C12	1.526910
C11	C16	1.497742
C11	C12	1.525784
C11	H30	1.090034
C11	C14	1.547728
C12	H32	1.091861
C12	H31	1.092246
C13	H33	1.090362
C13	H34	1.090953
C13	C14	1.541139
C14	H36	1.090144
C14	H35	1.090922
C15	C17	1.464964
C16	C17	1.449439
C17	C18	1.384328
C18	C19	1.481564
C19	C21	1.386357
C19	C20	1.400662
C20	C22	1.507944
C21	C23	1.386056
C21	H37	1.082553
C22	H39	1.096721
C22	H38	1.093927
C23	C24	1.379673
C23	H40	1.080565
C24	C25	1.506117
C26	H41	1.097893
C26	C27	1.505754
C26	H42	1.097383
C27	H44	1.099242
C27	H43	1.099749
C28	H47	1.097332
C28	H45	1.089841
C28	H46	1.096958

Solvation input


CPCM Dielectric	-0.03473840Eh
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	-1466.66132159	Eh
Nuclear Repulsion	2900.64794918	Eh
Electronic Energy	-4367.30927077	Eh
One Electron Energy	-7781.12524422	Eh
Two Electron Energy	3413.81597345	Eh
Potential Energy	-2927.50697516	Eh
Kinetic Energy	1460.84565357	Eh
Virial Ratio	2.00398103
Dispersion correction	-0.029206786	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.38628	47.17466	-2.21162
y	-26.19345	24.89221	-1.30124
z	-8.80374	8.76322	-0.04052
μ [Debye]			6.52314

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66132159	Eh
Final Single Point Energy	-1466.69052838
CPCM Dielectric	-0.0347384	Eh
Nuclear Repulsion	2900.64794918	Eh
Dispersion correction	-0.029206786	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License