Allethrin_CONF52_octanol

Title:	Allethrin_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453367
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_CONF52_octanol
O	0.293124	1.671371	-0.650251
O	0.273737	-0.557921	-0.493598
O	4.593465	-0.183505	-1.327885
C	-2.554367	-0.187951	-1.826475
C	-2.695246	-0.480001	-0.364311
C	-1.772183	0.638706	-0.818143
C	-1.852298	-1.201394	-2.697223
C	-3.657208	0.542143	-2.555941
C	-3.906603	-0.146513	0.408405
C	-0.317738	0.485298	-0.639047
C	-4.445687	-0.865435	1.399415
C	1.709417	1.742524	-0.475893
C	-5.689211	-0.395943	2.094320
C	-3.909075	-2.169151	1.907432
C	2.560242	1.114635	-1.575883
C	2.218280	1.138448	0.809317
C	3.352742	0.447957	0.613615
C	3.641229	0.373172	-0.822429
C	1.524071	1.392992	2.093506
C	4.231645	-0.193121	1.633094
C	3.858156	-1.596638	2.010446
C	2.785673	-2.267446	1.609683
H	-2.167040	-1.372501	-0.046902
H	-2.137805	1.650488	-0.681034
H	-1.135053	-1.814513	-2.155962
H	-2.589117	-1.877195	-3.136501
H	-1.325350	-0.714359	-3.520703
H	-4.458838	-0.148023	-2.826900
H	-4.097018	1.348955	-1.971241
H	-3.275071	0.981883	-3.479217
H	-4.400141	0.783510	0.141700
H	1.887342	2.819677	-0.432390
H	-6.075382	0.532009	1.671983
H	-6.481587	-1.147165	2.035143
H	-5.503577	-0.229031	3.158984
H	-4.608829	-2.983137	1.691892
H	-2.943566	-2.445757	1.485244
H	-3.798251	-2.139702	2.995425
H	3.002678	1.859245	-2.239094
H	2.005251	0.417631	-2.205859
H	2.140408	1.128771	2.951309
H	0.606971	0.801769	2.158639
H	1.231206	2.440588	2.184794
H	5.263601	-0.197590	1.268370
H	4.256082	0.412650	2.544499
H	4.555051	-2.079598	2.689284
H	2.608332	-3.279778	1.950476
H	2.051139	-1.848795	0.933443

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	1.334184
O1	C12	1.428758
O2	C10	1.208017
O3	C18	1.213313
C4	C6	1.520496
C4	C8	1.510436
C4	C7	1.509361
C4	C5	1.497686
C5	H23	1.084577
C5	C6	1.519709
C5	C9	1.475022
C6	C10	1.473438
C6	H24	1.084519
C7	H27	1.092244
C7	H25	1.087805
C7	H26	1.092051
C8	H30	1.091714
C8	H29	1.089152
C8	H28	1.091952
C9	H31	1.086119
C9	C11	1.337745
C11	C13	1.499889
C11	C14	1.498569
C12	H32	1.092615
C12	C15	1.525820
C12	C16	1.508514
C13	H33	1.090225
C13	H35	1.093540
C13	H34	1.093479
C14	H38	1.094019
C14	H37	1.089477
C14	H36	1.094845
C15	H40	1.091192
C15	H39	1.090891
C15	C18	1.511950
C16	C17	1.342416
C16	C19	1.481844
C17	C18	1.466642
C17	C20	1.490902
C19	H41	1.088811
C19	H43	1.091586
C19	H42	1.093096
C20	H45	1.094630
C20	C21	1.500583
C20	H44	1.094521
C21	C22	1.326957
C21	H46	1.086156
C22	H47	1.082777
C22	H48	1.082640

Solvation input


CPCM Dielectric	-0.03042300Eh
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	-965.42730415	Eh
Nuclear Repulsion	1835.40384605	Eh
Electronic Energy	-2800.83115020	Eh
One Electron Energy	-4957.61837439	Eh
Two Electron Energy	2156.78722419	Eh
Potential Energy	-1926.41032576	Eh
Kinetic Energy	960.98302161	Eh
Virial Ratio	2.00462473
Dispersion correction	-0.023648301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.57265	21.46343	-2.10922
y	-5.69141	7.38427	1.69286
z	6.57635	-5.53873	1.03762
μ [Debye]			7.36299

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42730415	Eh
Final Single Point Energy	-965.45095245
CPCM Dielectric	-0.030423	Eh
Nuclear Repulsion	1835.40384605	Eh
Dispersion correction	-0.023648301	Eh

Report data

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