bicyclopyrone_CONF741_octanol

Title:	bicyclopyrone_CONF741_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/377064
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_CONF741_octanol
F	-4.843165	-3.003165	-0.860549
F	-4.906608	-2.123601	1.103943
F	-5.488630	-0.966690	-0.611293
O	1.016037	-1.611115	1.120149
O	2.892774	1.559166	-1.802208
O	0.407820	1.411672	-1.639656
O	-0.087178	1.420344	1.526702
O	1.682416	3.524052	0.494165
N	-2.904175	-0.347441	0.421427
C	3.387928	-1.439170	0.928811
C	4.308544	0.192350	-0.487174
C	4.252840	-0.182719	0.990708
C	3.995401	-2.221626	-0.259959
C	4.645767	-1.155900	-1.163639
C	1.964763	-1.054853	0.595907
C	2.944456	0.615244	-0.913318
C	1.808719	-0.002919	-0.408643
C	0.520302	0.452331	-0.867052
C	-0.744468	-0.282530	-0.561711
C	-1.708887	0.206227	0.322602
C	-1.054221	-1.395435	-1.323106
C	-1.450684	1.394843	1.200994
C	-2.308650	-1.975660	-1.213644
C	-3.199524	-1.392413	-0.335024
C	-4.612640	-1.881047	-0.175725
C	0.333110	2.578834	2.217181
C	0.573633	3.771589	1.322613
C	1.865721	4.530465	-0.468802
H	3.387441	-2.019601	1.851428
H	5.027102	0.976247	-0.727349
H	3.837967	0.605422	1.622356
H	5.252989	-0.418224	1.359164
H	4.744597	-2.918507	0.116091
H	3.248513	-2.818523	-0.785107
H	4.301070	-1.202643	-2.196889
H	5.730091	-1.268748	-1.184812
H	-0.327512	-1.807089	-2.012207
H	-1.767010	2.303482	0.670349
H	-2.077141	1.317613	2.098015
H	-2.562846	-2.841311	-1.807877
H	1.259592	2.312987	2.732092
H	-0.394655	2.859534	2.987942
H	-0.321866	3.999390	0.726327
H	0.749221	4.647742	1.963641
H	1.022574	4.592408	-1.167597
H	1.996254	5.520049	-0.013436
H	2.766682	4.301450	-1.037086
H	1.924310	1.750053	-1.983727

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	1.334644
F2	C25	1.335215
F3	C25	1.339077
O4	C15	1.218334
O5	C16	1.297607
O5	H48	1.003648
O6	C18	1.236893
O7	C26	1.412623
O7	C22	1.402100
O8	C28	1.404910
O8	C27	1.406058
N9	C20	1.320995
N9	C24	1.323411
C10	C12	1.526621
C10	C15	1.511265
C10	H29	1.090010
C10	C13	1.547396
C11	H30	1.090185
C11	C16	1.490360
C11	C14	1.545672
C11	C12	1.525751
C12	H32	1.091568
C12	H31	1.091909
C13	H33	1.090115
C13	H34	1.090829
C13	C14	1.541229
C14	H35	1.090232
C14	H36	1.090386
C15	C17	1.462886
C16	C17	1.388064
C17	C18	1.441322
C18	C19	1.494288
C19	C20	1.396781
C19	C21	1.383556
C20	C22	1.500350
C21	C23	1.386447
C21	H37	1.082786
C22	H38	1.098759
C22	H39	1.096841
C23	H40	1.080315
C23	C24	1.380510
C24	C25	1.503674
C26	C27	1.510221
C26	H42	1.096589
C26	H41	1.092784
C27	H44	1.099724
C27	H43	1.099713
C28	H45	1.096836
C28	H46	1.097121
C28	H47	1.089553

Solvation input


CPCM Dielectric	-0.03953662Eh
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	-1466.66280312	Eh
Nuclear Repulsion	2872.76583879	Eh
Electronic Energy	-4339.42864191	Eh
One Electron Energy	-7725.90352432	Eh
Two Electron Energy	3386.47488241	Eh
Potential Energy	-2927.52289037	Eh
Kinetic Energy	1460.86008725	Eh
Virial Ratio	2.00397212
Dispersion correction	-0.027749399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	50.09572	-46.75339	3.34234
y	24.02178	-22.86880	1.15298
z	3.74800	-4.40940	-0.66141
μ [Debye]			9.14271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.66280312	Eh
Final Single Point Energy	-1466.69055252
CPCM Dielectric	-0.03953662	Eh
Nuclear Repulsion	2872.76583879	Eh
Dispersion correction	-0.027749399	Eh

Report data

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