Bioallethrin_CONF75_octanol

Title:	Bioallethrin_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454004
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_CONF75_octanol
O	-0.404508	0.078391	0.953759
O	0.485965	-1.965737	1.171910
O	-4.797991	1.425635	0.870480
C	3.032145	-0.317235	2.008937
C	3.159742	-0.782626	0.600762
C	1.902814	-0.043753	1.023681
C	3.801592	0.904954	2.448996
C	2.860539	-1.336555	3.108088
C	4.100632	-0.157240	-0.365190
C	0.622397	-0.769519	1.065849
C	3.858759	0.011247	-1.667926
C	-1.743689	-0.426694	0.958519
C	2.574832	-0.392987	-2.326143
C	4.872030	0.636623	-2.577429
C	-2.668832	0.563919	1.650238
C	-2.272920	-0.534529	-0.450362
C	-3.438238	0.115094	-0.596192
C	-3.787131	0.789992	0.659399
C	-1.541025	-1.301285	-1.486709
C	-4.281451	0.218897	-1.820542
C	-3.827309	1.260119	-2.803671
C	-2.737648	2.012984	-2.714974
H	3.005879	-1.851512	0.468995
H	1.822617	0.987934	0.699748
H	4.817819	0.635235	2.744275
H	3.873148	1.662056	1.667875
H	3.322211	1.369211	3.313201
H	3.837617	-1.590274	3.526233
H	2.250315	-0.939638	3.922909
H	2.404735	-2.263715	2.766565
H	5.062704	0.161223	0.028112
H	-1.770781	-1.404904	1.443440
H	2.035162	0.484131	-2.695385
H	1.906424	-0.943770	-1.666341
H	2.770649	-1.021798	-3.198821
H	4.457539	1.514377	-3.081176
H	5.174310	-0.056926	-3.366850
H	5.769556	0.948564	-2.042831
H	-2.163840	1.513703	1.841722
H	-3.055293	0.201184	2.603058
H	-1.317954	-2.314048	-1.141403
H	-2.101898	-1.369795	-2.417905
H	-0.580957	-0.826700	-1.715436
H	-5.315131	0.436978	-1.534933
H	-4.326388	-0.746001	-2.334941
H	-4.476536	1.378125	-3.666957
H	-2.500000	2.732858	-3.488768
H	-2.044550	1.950380	-1.883783

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	1.336432
O1	C12	1.431272
O2	C10	1.208636
O3	C18	1.212615
C4	C5	1.488565
C4	C8	1.508839
C4	C7	1.509784
C4	C6	1.523453
C5	C9	1.486420
C5	H23	1.087913
C5	C6	1.518111
C6	H24	1.084316
C6	C10	1.472407
C7	H26	1.090171
C7	H25	1.092088
C7	H27	1.091875
C8	H28	1.092657
C8	H29	1.092634
C8	H30	1.088127
C9	H31	1.087055
C9	C11	1.335669
C11	C14	1.498335
C11	C13	1.498374
C12	C16	1.508860
C12	H32	1.092143
C12	C15	1.521735
C13	H35	1.093304
C13	H34	1.088793
C13	H33	1.094038
C14	H37	1.093421
C14	H36	1.093625
C14	H38	1.090255
C15	H40	1.090319
C15	C18	1.511113
C15	H39	1.092599
C16	C19	1.482430
C16	C17	1.342104
C17	C20	1.490240
C17	C18	1.467557
C19	H43	1.095115
C19	H41	1.093017
C19	H42	1.089219
C20	H44	1.094361
C20	C21	1.502309
C20	H45	1.094374
C21	C22	1.327416
C21	H46	1.086593
C22	H47	1.083260
C22	H48	1.084058

Solvation input


CPCM Dielectric	-0.02805440Eh
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	-965.42812352	Eh
Nuclear Repulsion	1826.95146107	Eh
Electronic Energy	-2792.37958460	Eh
One Electron Energy	-4939.91024621	Eh
Two Electron Energy	2147.53066161	Eh
Potential Energy	-1926.40193150	Eh
Kinetic Energy	960.97380797	Eh
Virial Ratio	2.00463521
Dispersion correction	-0.024110953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.25516	-19.55722	1.69794
y	0.70616	-1.02249	-0.31633
z	-8.53110	7.69997	-0.83113
μ [Debye]			4.87194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42812352	Eh
Final Single Point Energy	-965.45223448
CPCM Dielectric	-0.0280544	Eh
Nuclear Repulsion	1826.95146107	Eh
Dispersion correction	-0.024110953	Eh

Report data

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