Bioallethrin_CONF129_octanol

Title:	Bioallethrin_CONF129_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453932
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_CONF129_octanol
O	-0.424702	0.053157	0.922030
O	0.572047	-1.946283	1.102165
O	-4.975792	0.945084	0.987453
C	2.999479	-0.155440	2.033463
C	3.191000	-0.633514	0.637165
C	1.885915	0.049146	1.013946
C	3.691166	1.109453	2.482559
C	2.846802	-1.168207	3.141216
C	4.121896	0.009536	-0.324303
C	0.644457	-0.742138	1.026105
C	4.020661	-0.086215	-1.652853
C	-1.730064	-0.524538	0.842872
C	2.915537	-0.824636	-2.343432
C	5.024780	0.553061	-2.562301
C	-2.731977	0.293212	1.643820
C	-2.238826	-0.477023	-0.575777
C	-3.472431	0.047979	-0.642692
C	-3.890366	0.490808	0.693305
C	-1.413330	-0.990202	-1.694987
C	-4.329264	0.223577	-1.848944
C	-4.027631	1.453174	-2.656893
C	-3.052202	2.326825	-2.438860
H	3.086453	-1.709388	0.520174
H	1.764140	1.072835	0.677943
H	3.742506	1.864927	1.698551
H	3.164238	1.552308	3.329926
H	4.711871	0.896198	2.806870
H	2.440446	-2.118787	2.802613
H	3.823277	-1.372925	3.585351
H	2.200730	-0.787289	3.935327
H	4.954970	0.570143	0.090530
H	-1.699073	-1.560233	1.188424
H	3.317603	-1.631828	-2.962574
H	2.375345	-0.159271	-3.022968
H	2.190508	-1.262217	-1.658029
H	4.545558	1.268411	-3.236046
H	5.508331	-0.192470	-3.199390
H	5.803978	1.079598	-2.011059
H	-2.320609	1.272176	1.903707
H	-3.049486	-0.186827	2.569606
H	-0.544860	-0.345596	-1.855823
H	-1.028796	-1.988296	-1.475462
H	-1.968445	-1.031345	-2.630727
H	-5.381022	0.254541	-1.547439
H	-4.246998	-0.649318	-2.504397
H	-4.690757	1.610417	-3.502729
H	-2.918080	3.179234	-3.093744
H	-2.350455	2.232204	-1.618461

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	C10	1.336573
O1	C12	1.429674
O2	C10	1.208716
O3	C18	1.212864
C4	C7	1.509991
C4	C6	1.523580
C4	C8	1.508683
C4	C5	1.488248
C5	H23	1.087254
C5	C6	1.520275
C5	C9	1.484756
C6	H24	1.084281
C6	C10	1.472242
C7	H25	1.089975
C7	H27	1.092014
C7	H26	1.091698
C8	H29	1.092094
C8	H30	1.092300
C8	H28	1.087832
C9	H31	1.086452
C9	C11	1.335838
C11	C14	1.498007
C11	C13	1.497820
C12	C16	1.507867
C12	H32	1.092259
C12	C15	1.521204
C13	H33	1.093871
C13	H34	1.093749
C13	H35	1.089459
C14	H36	1.093303
C14	H38	1.090073
C14	H37	1.093399
C15	C18	1.511419
C15	H39	1.093222
C15	H40	1.090105
C16	C19	1.482372
C16	C17	1.342343
C17	C18	1.468215
C17	C20	1.489980
C19	H41	1.093447
C19	H42	1.091902
C19	H43	1.088786
C20	C21	1.501890
C20	H44	1.094559
C20	H45	1.094684
C21	C22	1.327504
C21	H46	1.086232
C22	H48	1.083723
C22	H47	1.083265

Solvation input


CPCM Dielectric	-0.02824982Eh
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	-965.42826719	Eh
Nuclear Repulsion	1817.09069312	Eh
Electronic Energy	-2782.51896031	Eh
One Electron Energy	-4920.17771074	Eh
Two Electron Energy	2137.65875043	Eh
Potential Energy	-1926.40740712	Eh
Kinetic Energy	960.97913993	Eh
Virial Ratio	2.00462979
Dispersion correction	-0.023705858	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.92066	-20.07457	1.84610
y	1.87598	-1.93395	-0.05796
z	-8.60764	7.60902	-0.99863
μ [Debye]			5.33698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42826719	Eh
Final Single Point Energy	-965.45197304
CPCM Dielectric	-0.02824982	Eh
Nuclear Repulsion	1817.09069312	Eh
Dispersion correction	-0.023705858	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License