Prallethrin_RR_CONF92_octanol

Title:	Prallethrin_RR_CONF92_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462530
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF92_octanol
O	0.192554	-0.953643	-0.245284
O	-0.400788	-2.833717	0.815259
O	4.038097	0.233946	-2.427007
C	-2.262434	0.194265	1.284030
C	-2.515944	0.073052	-0.189985
C	-2.010905	-1.127808	0.574553
C	-1.118326	1.057151	1.754932
C	-3.440039	0.213584	2.227602
C	-3.890006	0.041834	-0.748351
C	-0.672903	-1.729496	0.405511
C	-4.478111	1.039905	-1.414101
C	1.527914	-1.413584	-0.481747
C	-5.875540	0.905169	-1.938883
C	-3.827474	2.360896	-1.688254
C	2.001294	-0.956601	-1.854762
C	2.480603	-0.771880	0.496155
C	3.468281	-0.119700	-0.133938
C	3.286201	-0.209436	-1.586635
C	2.286216	-0.902512	1.959449
C	4.610090	0.625449	0.489806
C	4.164905	1.854204	1.136491
C	3.772101	2.857576	1.668762
H	-1.775424	0.570257	-0.808079
H	-2.751441	-1.889499	0.796572
H	-0.317842	1.153016	1.024376
H	-0.689385	0.672403	2.682837
H	-1.485583	2.064692	1.962110
H	-3.134277	-0.089218	3.231098
H	-4.243823	-0.451360	1.913061
H	-3.855298	1.221322	2.299222
H	-4.458877	-0.869868	-0.587437
H	1.568536	-2.500233	-0.383132
H	1.282722	-0.282580	-2.326760
H	2.170561	-1.784616	-2.544078
H	-6.308844	-0.069846	-1.715722
H	-6.529998	1.670273	-1.512316
H	-5.904578	1.046180	-3.022753
H	-2.815744	2.440012	-1.293989
H	-3.785168	2.559072	-2.762679
H	-4.414531	3.172968	-1.250622
H	1.959425	-1.908117	2.226707
H	1.511869	-0.212665	2.305680
H	3.195370	-0.674712	2.514843
H	5.119374	-0.004025	1.224712
H	5.353477	0.866579	-0.273765
H	3.422581	3.749073	2.139103

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	1.332103
O1	C12	1.432008
O2	C10	1.208819
O3	C18	1.211677
C4	C6	1.521349
C4	C8	1.509124
C4	C5	1.500560
C4	C7	1.508411
C5	C6	1.510512
C5	C9	1.483507
C5	H23	1.085183
C6	C10	1.476771
C6	H24	1.085292
C7	H26	1.092259
C7	H27	1.092218
C7	H25	1.087969
C8	H28	1.091872
C8	H29	1.089567
C8	H30	1.092294
C9	H31	1.086604
C9	C11	1.336127
C11	C13	1.498785
C11	C14	1.497834
C12	H32	1.091870
C12	C15	1.522528
C12	C16	1.508540
C13	H36	1.093462
C13	H37	1.093390
C13	H35	1.090049
C14	H39	1.093368
C14	H38	1.088716
C14	H40	1.093443
C15	H34	1.090604
C15	H33	1.092443
C15	C18	1.510342
C16	C19	1.481918
C16	C17	1.340844
C17	C18	1.466811
C17	C20	1.499344
C19	H42	1.093333
C19	H43	1.089457
C19	H41	1.090624
C20	H45	1.092615
C20	C21	1.458160
C20	H44	1.093478
C21	C22	1.201816
C22	H46	1.066842

Solvation input


CPCM Dielectric	-0.03220335Eh
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	-964.17068934	Eh
Nuclear Repulsion	1784.85749670	Eh
Electronic Energy	-2749.02818604	Eh
One Electron Energy	-4854.05031759	Eh
Two Electron Energy	2105.02213155	Eh
Potential Energy	-1923.93168564	Eh
Kinetic Energy	959.76099630	Eh
Virial Ratio	2.00459457
Dispersion correction	-0.022911789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.48462	24.16236	-1.32226
y	9.62811	-9.20598	0.42213
z	5.47125	-4.39704	1.07420
μ [Debye]			4.46119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17068934	Eh
Final Single Point Energy	-964.19360113
CPCM Dielectric	-0.03220335	Eh
Nuclear Repulsion	1784.8574967	Eh
Dispersion correction	-0.022911789	Eh

Report data

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