Allethrin_RS_CONF52_octanol

Title:	Allethrin_RS_CONF52_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453759
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_RS_CONF52_octanol
O	-0.129081	0.398215	0.393680
O	1.069396	-1.341144	-0.351617
O	-4.481859	0.543216	1.906635
C	3.197143	0.802474	-1.122502
C	3.516033	0.401201	0.273600
C	2.084484	0.816437	-0.089080
C	3.215594	-0.208932	-2.240837
C	3.646667	2.174142	-1.569077
C	3.855606	-0.987939	0.661957
C	0.998116	-0.173555	-0.051888
C	3.690773	-1.464420	1.898404
C	-1.301063	-0.398246	0.580861
C	3.083741	-0.629289	2.991758
C	4.065099	-2.867947	2.258588
C	-2.096151	0.120828	1.770741
C	-2.236948	-0.271789	-0.595989
C	-3.476025	0.073457	-0.210948
C	-3.501803	0.282163	1.241567
C	-1.773462	-0.545422	-1.977565
C	-4.682965	0.261592	-1.076487
C	-4.620134	1.553324	-1.836409
C	-4.666162	1.651243	-3.159065
H	4.005506	1.164480	0.874955
H	1.789368	1.800831	0.254649
H	2.534485	0.091685	-3.039497
H	4.218768	-0.257054	-2.669327
H	2.942342	-1.215194	-1.936450
H	2.993944	2.565162	-2.352346
H	3.646058	2.891592	-0.747267
H	4.660961	2.133868	-1.971661
H	4.276317	-1.636405	-0.100446
H	-1.020297	-1.445320	0.717640
H	3.595992	0.328048	3.110575
H	3.117948	-1.138732	3.954850
H	2.034580	-0.399810	2.785115
H	3.192367	-3.425745	2.609747
H	4.790380	-2.885545	3.076669
H	4.493550	-3.410859	1.415857
H	-1.727692	1.096195	2.098511
H	-2.070830	-0.544342	2.634202
H	-1.120529	0.258242	-2.329530
H	-1.193447	-1.467897	-2.023451
H	-2.601462	-0.623728	-2.679338
H	-5.574197	0.256408	-0.442368
H	-4.787024	-0.574607	-1.771604
H	-4.526556	2.454371	-1.236768
H	-4.618709	2.611701	-3.656634
H	-4.761056	0.778170	-3.795197

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	C12	1.429311
O1	C10	1.340159
O2	C10	1.207552
O3	C18	1.212837
C4	C6	1.518607
C4	C5	1.487216
C4	C7	1.507964
C4	C8	1.510951
C5	C6	1.534044
C5	H23	1.088029
C5	C9	1.481837
C6	H24	1.083640
C6	C10	1.470259
C7	H26	1.091915
C7	H25	1.091851
C7	H27	1.086223
C8	H30	1.092011
C8	H28	1.091996
C8	H29	1.090920
C9	H31	1.085709
C9	C11	1.335292
C11	C14	1.496576
C11	C13	1.503780
C12	H32	1.092658
C12	C15	1.522307
C12	C16	1.508923
C13	H34	1.090068
C13	H35	1.093664
C13	H33	1.092251
C14	H37	1.093434
C14	H36	1.093669
C14	H38	1.090192
C15	H40	1.090256
C15	C18	1.510600
C15	H39	1.092948
C16	C17	1.342670
C16	C19	1.482716
C17	C18	1.467659
C17	C20	1.497083
C19	H42	1.090634
C19	H43	1.088210
C19	H41	1.093653
C20	H44	1.093814
C20	C21	1.500000
C20	H45	1.092357
C21	H46	1.086376
C21	C22	1.327074
C22	H48	1.084401
C22	H47	1.082731

Solvation input


CPCM Dielectric	-0.02854141Eh
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	-965.42438380	Eh
Nuclear Repulsion	1821.62589153	Eh
Electronic Energy	-2787.05027533	Eh
One Electron Energy	-4929.63483612	Eh
Two Electron Energy	2142.58456080	Eh
Potential Energy	-1926.41373668	Eh
Kinetic Energy	960.98935288	Eh
Virial Ratio	2.00461507
Dispersion correction	-0.023611371	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.28605	-15.67755	1.60850
y	-0.57044	0.88381	0.31337
z	-6.48921	5.69213	-0.79708
μ [Debye]			4.63194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4243838	Eh
Final Single Point Energy	-965.44799517
CPCM Dielectric	-0.02854141	Eh
Nuclear Repulsion	1821.62589153	Eh
Dispersion correction	-0.023611371	Eh

Report data

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