Bioallethrin_S_CONF108_octanol

Title:	Bioallethrin_S_CONF108_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454154
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_CONF108_octanol
O	-0.581618	-0.142196	-0.827362
O	0.505830	1.809520	-1.011334
O	-5.027530	-1.210308	-1.085003
C	2.896300	-0.172440	-1.633069
C	3.031290	0.390693	-0.249225
C	1.718101	-0.229696	-0.675378
C	2.891744	0.785280	-2.798487
C	3.542322	-1.497564	-1.956500
C	3.825980	-0.276436	0.804044
C	0.520494	0.611887	-0.855909
C	4.852457	0.252678	1.476985
C	-1.869775	0.464248	-0.973871
C	5.561767	-0.536642	2.536358
C	5.394072	1.632970	1.261651
C	-2.801489	-0.480880	-1.719296
C	-2.512563	0.660417	0.377713
C	-3.726200	0.090854	0.439731
C	-4.005898	-0.615267	-0.816323
C	-1.819192	1.416596	1.447623
C	-4.684328	0.083142	1.580027
C	-4.497705	-1.056464	2.540122
C	-3.534957	-1.969450	2.507347
H	3.016687	1.475252	-0.214196
H	1.506887	-1.218323	-0.282029
H	2.527335	1.776878	-2.538628
H	3.909095	0.903469	-3.177309
H	2.279837	0.405362	-3.619610
H	3.075497	-1.946805	-2.835430
H	4.602970	-1.362880	-2.179012
H	3.464837	-2.216747	-1.141796
H	3.537341	-1.295634	1.045337
H	-1.774261	1.423822	-1.487019
H	6.620727	-0.659116	2.293096
H	5.525369	-0.022183	3.500585
H	5.130927	-1.529070	2.670182
H	4.908960	2.176535	0.452782
H	5.301145	2.233404	2.170722
H	6.462161	1.589747	1.032245
H	-2.345136	-1.463647	-1.859408
H	-3.090221	-0.113230	-2.704443
H	-0.910708	0.896244	1.761350
H	-2.443302	1.545048	2.330006
H	-1.511851	2.402747	1.094397
H	-4.621241	1.021781	2.138518
H	-5.708430	0.047612	1.195691
H	-5.240099	-1.104313	3.331291
H	-3.488743	-2.751299	3.254866
H	-2.762764	-1.981467	1.747140

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	1.335705
O1	C12	1.431289
O2	C10	1.207765
O3	C18	1.212433
C4	C6	1.519409
C4	C8	1.509273
C4	C7	1.508459
C4	C5	1.500122
C5	H23	1.085223
C5	C6	1.513590
C5	C9	1.478502
C6	H24	1.084766
C6	C10	1.474827
C7	H26	1.092006
C7	H25	1.087928
C7	H27	1.092250
C8	H30	1.089482
C8	H29	1.092074
C8	H28	1.091907
C9	H31	1.086416
C9	C11	1.336588
C11	C14	1.498306
C11	C13	1.499473
C12	H32	1.092349
C12	C16	1.509450
C12	C15	1.522175
C13	H34	1.093493
C13	H35	1.090158
C13	H33	1.093422
C14	H37	1.093420
C14	H38	1.093302
C14	H36	1.088607
C15	H39	1.092575
C15	C18	1.511298
C15	H40	1.090434
C16	C17	1.342074
C16	C19	1.482322
C17	C20	1.489411
C17	C18	1.467825
C19	H43	1.091660
C19	H41	1.092947
C19	H42	1.088399
C20	H44	1.094045
C20	H45	1.094423
C20	C21	1.501770
C21	C22	1.327216
C21	H46	1.085996
C22	H48	1.083670
C22	H47	1.082686

Solvation input


CPCM Dielectric	-0.02944339Eh
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	-965.42986514	Eh
Nuclear Repulsion	1788.13359087	Eh
Electronic Energy	-2753.56345601	Eh
One Electron Energy	-4862.43989893	Eh
Two Electron Energy	2108.87644292	Eh
Potential Energy	-1926.41575974	Eh
Kinetic Energy	960.98589460	Eh
Virial Ratio	2.00462439
Dispersion correction	-0.022471441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.84570	-24.01698	1.82872
y	0.04864	0.33026	0.37890
z	7.37606	-6.63709	0.73896
μ [Debye]			5.10507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42986514	Eh
Final Single Point Energy	-965.45233658
CPCM Dielectric	-0.02944339	Eh
Nuclear Repulsion	1788.13359087	Eh
Dispersion correction	-0.022471441	Eh

Report data

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