Bioallethrin_S_CONF342_octanol

Title:	Bioallethrin_S_CONF342_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454208
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Bioallethrin_S_CONF342_octanol
O	-0.038436	-0.217185	-0.528825
O	0.128000	0.629247	-2.593369
O	-3.608215	-2.160382	1.627221
C	2.476411	1.496373	0.004880
C	2.804592	0.034104	-0.065056
C	2.030294	0.681952	-1.198172
C	1.482642	1.960653	1.042373
C	3.554344	2.519441	-0.262726
C	4.166494	-0.466377	-0.339936
C	0.623347	0.375116	-1.519675
C	4.809524	-1.434952	0.320494
C	-1.419395	-0.554192	-0.692779
C	6.185655	-1.858706	-0.097045
C	4.256202	-2.186025	1.493892
C	-1.741047	-1.800486	0.118673
C	-2.312553	0.523597	-0.126146
C	-3.170527	0.030584	0.780705
C	-2.943894	-1.410046	0.944662
C	-2.243035	1.918987	-0.622553
C	-4.266222	0.745763	1.493240
C	-5.547536	0.846521	0.715997
C	-5.744009	0.465298	-0.540015
H	2.207191	-0.582013	0.597108
H	2.600246	0.882728	-2.099143
H	2.018201	2.282198	1.938093
H	0.909417	2.818206	0.683073
H	0.782237	1.187542	1.349421
H	4.156500	2.683598	0.633429
H	4.229352	2.228990	-1.066831
H	3.109263	3.476996	-0.540645
H	4.682040	-0.003729	-1.176890
H	-1.641228	-0.699677	-1.752561
H	6.212297	-2.925122	-0.338183
H	6.539621	-1.309708	-0.969832
H	6.906948	-1.708356	0.710832
H	4.077086	-3.233018	1.233933
H	4.976911	-2.194174	2.315317
H	3.324700	-1.777361	1.881123
H	-0.918209	-2.068145	0.786044
H	-1.955082	-2.672543	-0.499757
H	-2.986509	2.558550	-0.150882
H	-2.405666	1.948160	-1.701984
H	-1.260307	2.359724	-0.440320
H	-4.475038	0.243483	2.442321
H	-3.946903	1.755403	1.769122
H	-6.373748	1.288728	1.264669
H	-6.710678	0.590663	-1.011011
H	-4.966514	0.016169	-1.146592

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C12	1.430910
O1	C10	1.330624
O2	C10	1.209450
O3	C18	1.212524
C4	C5	1.500275
C4	C7	1.509809
C4	C6	1.519749
C4	C8	1.510040
C5	C6	1.517629
C5	H23	1.083951
C5	C9	1.476759
C6	H24	1.084853
C6	C10	1.475470
C7	H27	1.087449
C7	H25	1.092030
C7	H26	1.092282
C8	H30	1.091901
C8	H29	1.089304
C8	H28	1.092077
C9	H31	1.086427
C9	C11	1.337084
C11	C13	1.499214
C11	C14	1.499046
C12	C15	1.521566
C12	H32	1.092481
C12	C16	1.510110
C13	H34	1.090160
C13	H33	1.093664
C13	H35	1.093405
C14	H37	1.092807
C14	H38	1.088416
C14	H36	1.093552
C15	C18	1.510477
C15	H39	1.092743
C15	H40	1.090298
C16	C19	1.482689
C16	C17	1.342222
C17	C18	1.467535
C17	C20	1.489877
C19	H41	1.088241
C19	H43	1.092343
C19	H42	1.092003
C20	H45	1.094280
C20	C21	1.502007
C20	H44	1.093912
C21	C22	1.327215
C21	H46	1.085916
C22	H47	1.082591
C22	H48	1.083582

Solvation input


CPCM Dielectric	-0.03110212Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42730040	Eh
Nuclear Repulsion	1815.76908779	Eh
Electronic Energy	-2781.19638819	Eh
One Electron Energy	-4917.27883352	Eh
Two Electron Energy	2136.08244533	Eh
Potential Energy	-1926.41716977	Eh
Kinetic Energy	960.98986937	Eh
Virial Ratio	2.00461756
Dispersion correction	-0.023819535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.94068	-16.50546	1.43521
y	6.52562	-5.32054	1.20507
z	4.53756	-4.17309	0.36447
μ [Debye]			4.85269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4273004	Eh
Final Single Point Energy	-965.45111993
CPCM Dielectric	-0.03110212	Eh
Nuclear Repulsion	1815.76908779	Eh
Dispersion correction	-0.023819535	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License