Prallethrin_RR_CONF11_octanol

Title:	Prallethrin_RR_CONF11_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409863
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H24O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Prallethrin_RR_CONF11_octanol
O	0.509277	-0.964734	-0.152570
O	-0.676482	-0.884897	1.746239
O	5.009701	-1.616381	-0.829748
C	-3.067503	-1.528978	-0.165069
C	-3.048201	-0.061230	0.130370
C	-1.783716	-0.741009	-0.369416
C	-3.201499	-2.496109	0.985812
C	-3.745477	-2.021307	-1.421705
C	-3.708558	0.943564	-0.725900
C	-0.630513	-0.869577	0.539099
C	-4.478141	1.940853	-0.279757
C	1.746294	-1.132332	0.547000
C	-5.078061	2.937560	-1.223617
C	-4.781307	2.154804	1.179779
C	2.684323	-2.018475	-0.260491
C	2.468687	0.186479	0.678864
C	3.715332	0.114242	0.190545
C	3.962319	-1.220643	-0.366079
C	1.817359	1.355414	1.314731
C	4.757453	1.192783	0.177977
C	4.409349	2.279439	-0.729331
C	4.089749	3.162540	-1.479102
H	-3.027783	0.175872	1.189386
H	-1.521290	-0.559111	-1.405863
H	-2.673600	-3.429228	0.776402
H	-4.254777	-2.743626	1.132646
H	-2.826818	-2.101762	1.927250
H	-3.393551	-3.022374	-1.678288
H	-3.566150	-1.381271	-2.284729
H	-4.825701	-2.080605	-1.271814
H	-3.535117	0.865198	-1.795084
H	1.558562	-1.549880	1.538541
H	2.294241	-2.207427	-1.263475
H	2.867208	-2.986972	0.206153
H	-4.797956	2.747534	-2.259889
H	-6.169708	2.930993	-1.161859
H	-4.762979	3.954075	-0.971372
H	-5.592333	2.871577	1.311900
H	-5.077664	1.234551	1.685196
H	-3.917199	2.552712	1.718366
H	0.980016	1.709455	0.707868
H	2.503140	2.189880	1.448114
H	1.408053	1.085857	2.290092
H	4.899822	1.595953	1.184428
H	5.719425	0.767262	-0.117967
H	3.818436	3.958119	-2.136049

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	1.336631
O1	C12	1.430978
O2	C10	1.208112
O3	C18	1.211861
C4	C5	1.497311
C4	C7	1.509246
C4	C6	1.520119
C4	C8	1.510354
C5	H23	1.085426
C5	C6	1.520134
C5	C9	1.476103
C6	H24	1.084517
C6	C10	1.473705
C7	H26	1.091888
C7	H27	1.087291
C7	H25	1.092356
C8	H29	1.089318
C8	H30	1.092185
C8	H28	1.091706
C9	C11	1.336371
C9	H31	1.085991
C11	C14	1.505965
C11	C13	1.498066
C12	C16	1.509471
C12	H32	1.092128
C12	C15	1.522232
C13	H35	1.090151
C13	H36	1.093412
C13	H37	1.093712
C14	H40	1.093201
C14	H38	1.090405
C14	H39	1.090935
C15	C18	1.510284
C15	H33	1.092632
C15	H34	1.090500
C16	C19	1.481541
C16	C17	1.340820
C17	C18	1.467226
C17	C20	1.499808
C19	H41	1.093056
C19	H42	1.088311
C19	H43	1.091568
C20	C21	1.457808
C20	H45	1.092722
C20	H44	1.093507
C21	C22	1.201735
C22	H46	1.066835

Solvation input


CPCM Dielectric	-0.03078636Eh
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	-964.17291386	Eh
Nuclear Repulsion	1745.77976547	Eh
Electronic Energy	-2709.95267932	Eh
One Electron Energy	-4776.29051058	Eh
Two Electron Energy	2066.33783125	Eh
Potential Energy	-1923.92756246	Eh
Kinetic Energy	959.75464860	Eh
Virial Ratio	2.00460354
Dispersion correction	-0.020932867	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.48652	29.58257	-1.90395
y	6.01687	-5.38107	0.63580
z	0.90875	-0.59381	0.31493
μ [Debye]			5.16457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17291386	Eh
Final Single Point Energy	-964.19384672
CPCM Dielectric	-0.03078636	Eh
Nuclear Repulsion	1745.77976547	Eh
Dispersion correction	-0.020932867	Eh

Report data

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