Bioallethrin_CONF226_octanol

Title:	Bioallethrin_CONF226_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453963
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_CONF226_octanol
O	-0.439712	-0.002767	0.306089
O	0.691412	1.860632	0.788548
O	-4.653717	1.460813	-0.901998
C	2.770603	0.598174	-1.207190
C	3.230648	0.357413	0.197978
C	1.817734	-0.014007	-0.191458
C	3.243346	-0.330248	-2.298834
C	2.592613	2.021742	-1.673615
C	4.182541	-0.725555	0.543332
C	0.671371	0.733777	0.353374
C	5.463290	-0.557209	0.884685
C	-1.648037	0.568973	0.811902
C	6.146257	0.774132	0.952513
C	6.329892	-1.730780	1.227713
C	-2.339346	1.510496	-0.166925
C	-2.618078	-0.562960	1.025264
C	-3.797998	-0.325586	0.432895
C	-3.736493	0.947412	-0.297999
C	-2.220833	-1.735885	1.840304
C	-5.025190	-1.177774	0.412222
C	-5.065203	-2.004819	-0.840364
C	-5.942286	-1.846264	-1.822857
H	3.306477	1.259531	0.797913
H	1.629885	-1.072866	-0.334393
H	4.240153	-0.042314	-2.640079
H	3.293281	-1.370349	-1.977655
H	2.573687	-0.282990	-3.160074
H	3.512411	2.363107	-2.153749
H	1.791435	2.099511	-2.412093
H	2.373864	2.715607	-0.864958
H	3.793985	-1.739610	0.507985
H	-1.444312	1.060215	1.768208
H	5.496594	1.611194	0.702394
H	6.996399	0.801478	0.265402
H	6.554649	0.952838	1.950887
H	6.722447	-1.646064	2.244647
H	7.198647	-1.785531	0.566358
H	5.791692	-2.675900	1.154360
H	-1.855070	1.499554	-1.146697
H	-2.365254	2.546327	0.172057
H	-3.069735	-2.364404	2.103024
H	-1.504422	-2.357344	1.298195
H	-1.726901	-1.419409	2.761192
H	-5.914268	-0.545960	0.471779
H	-5.039077	-1.833203	1.286200
H	-4.294854	-2.766106	-0.926901
H	-5.913723	-2.466364	-2.709873
H	-6.720656	-1.093018	-1.779262

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	1.333881
O1	C12	1.429260
O2	C10	1.208131
O3	C18	1.212310
C4	C6	1.521327
C4	C5	1.498034
C4	C8	1.508568
C4	C7	1.509020
C5	C6	1.511932
C5	H23	1.086043
C5	C9	1.482629
C6	H24	1.084850
C6	C10	1.473150
C7	H26	1.089706
C7	H27	1.091976
C7	H25	1.092235
C8	H28	1.092285
C8	H30	1.087762
C8	H29	1.092375
C9	C11	1.336106
C9	H31	1.086523
C11	C14	1.498645
C11	C13	1.497836
C12	H32	1.094232
C12	C15	1.523967
C12	C16	1.505913
C13	H35	1.093376
C13	H34	1.093440
C13	H33	1.088712
C14	H36	1.093358
C14	H37	1.093217
C14	H38	1.090088
C15	H40	1.090195
C15	H39	1.092976
C15	C18	1.512040
C16	C19	1.482514
C16	C17	1.341439
C17	C18	1.469188
C17	C20	1.494206
C19	H43	1.091861
C19	H42	1.092400
C19	H41	1.088436
C20	H44	1.092335
C20	C21	1.501525
C20	H45	1.092528
C21	H46	1.086501
C21	C22	1.326539
C22	H48	1.084039
C22	H47	1.082653

Solvation input


CPCM Dielectric	-0.03041835Eh
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	-965.43018798	Eh
Nuclear Repulsion	1766.86381047	Eh
Electronic Energy	-2732.29399845	Eh
One Electron Energy	-4820.01989512	Eh
Two Electron Energy	2087.72589667	Eh
Potential Energy	-1926.43002586	Eh
Kinetic Energy	960.99983788	Eh
Virial Ratio	2.00461015
Dispersion correction	-0.021953656	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.47464	-21.68397	1.79067
y	-8.17216	6.34526	-1.82690
z	-2.18443	2.97731	0.79288
μ [Debye]			6.80743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43018798	Eh
Final Single Point Energy	-965.45214163
CPCM Dielectric	-0.03041835	Eh
Nuclear Repulsion	1766.86381047	Eh
Dispersion correction	-0.021953656	Eh

Report data

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