bicyclopyrone_CONF702_octanol

Title:	bicyclopyrone_CONF702_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377067
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_CONF702_octanol
F	-4.573587	-2.354934	1.240451
F	-5.403974	-1.114821	-0.304111
F	-4.773085	-3.121305	-0.759294
O	0.581479	-0.609099	1.646022
O	3.329263	0.638940	-1.953682
O	0.861594	0.485716	-2.337459
O	-0.311588	2.154743	-0.109546
O	1.937415	3.404748	1.086772
N	-2.917932	-0.217789	-0.272720
C	2.953789	-0.694438	1.890723
C	4.309561	0.028118	0.114923
C	3.953048	0.406883	1.548556
C	3.650009	-1.969426	1.358791
C	4.585807	-1.488254	0.232906
C	1.672561	-0.461316	1.124670
C	3.106455	0.221798	-0.743946
C	1.832929	-0.067626	-0.276164
C	0.718482	0.057864	-1.186289
C	-0.623774	-0.493276	-0.824182
C	-1.722683	0.301946	-0.501050
C	-0.811008	-1.863001	-0.921304
C	-1.628297	1.796243	-0.413547
C	-2.066361	-2.402127	-0.695993
C	-3.084942	-1.523900	-0.373943
C	-4.468005	-2.026656	-0.054740
C	0.003618	3.489305	-0.431457
C	1.479436	3.727191	-0.202048
C	1.385001	4.184005	2.118542
H	2.719291	-0.761056	2.952989
H	5.152285	0.580130	-0.300923
H	3.544938	1.413262	1.643178
H	4.836462	0.337972	2.186365
H	4.221621	-2.426249	2.166683
H	2.934971	-2.719437	1.019107
H	4.431095	-2.017533	-0.707547
H	5.632022	-1.626703	0.506470
H	0.018487	-2.512461	-1.171217
H	-1.944798	2.221557	-1.377494
H	-2.336157	2.161534	0.340369
H	-2.225255	-3.469081	-0.767528
H	-0.610308	4.182847	0.157988
H	-0.207685	3.701610	-1.488480
H	2.062907	3.116858	-0.895634
H	1.684178	4.779412	-0.446680
H	0.330394	3.957785	2.308059
H	1.940559	3.963468	3.030233
H	1.472750	5.258496	1.917376
H	2.442663	0.701582	-2.419104

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	1.340311
F2	C25	1.330288
F3	C25	1.337059
O4	C15	1.218240
O5	C16	1.298889
O5	H48	1.003295
O6	C18	1.236419
O7	C22	1.398092
O7	C26	1.408559
O8	C27	1.405266
O8	C28	1.406041
N9	C24	1.320630
N9	C20	1.323208
C10	C13	1.547019
C10	C15	1.510870
C10	H29	1.089879
C10	C12	1.525944
C11	C16	1.490849
C11	C14	1.545838
C11	C12	1.525080
C11	H30	1.089876
C12	H31	1.090094
C12	H32	1.091773
C13	H34	1.090496
C13	H33	1.090008
C13	C14	1.541059
C14	H35	1.090194
C14	H36	1.090216
C15	C17	1.463914
C16	C17	1.387247
C17	C18	1.444322
C18	C19	1.495503
C19	C21	1.385870
C19	C20	1.394415
C20	C22	1.499830
C21	H37	1.082736
C21	C23	1.384678
C22	H39	1.096765
C22	H38	1.100118
C23	C24	1.382934
C23	H40	1.081090
C24	C25	1.505828
C26	H42	1.098645
C26	H41	1.097885
C26	C27	1.512368
C27	H44	1.099515
C27	H43	1.092706
C28	H47	1.096676
C28	H45	1.095120
C28	H46	1.090166

Solvation input


CPCM Dielectric	-0.03913912Eh
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	-1466.66118870	Eh
Nuclear Repulsion	2876.70204603	Eh
Electronic Energy	-4343.36323473	Eh
One Electron Energy	-7733.45822691	Eh
Two Electron Energy	3390.09499217	Eh
Potential Energy	-2927.53037498	Eh
Kinetic Energy	1460.86918627	Eh
Virial Ratio	2.00396476
Dispersion correction	-0.027946560	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	47.58334	-44.37253	3.21081
y	25.56454	-24.81655	0.74799
z	7.81735	-8.21659	-0.39925
μ [Debye]			8.44098

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.6611887	Eh
Final Single Point Energy	-1466.68913526
CPCM Dielectric	-0.03913912	Eh
Nuclear Repulsion	2876.70204603	Eh
Dispersion correction	-0.027946560	Eh

Report data

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