Prallethrin_RS_CONF29_octanol

Title:	Prallethrin_RS_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409741
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_RS_CONF29_octanol
O	0.076151	-0.641043	0.931369
O	-1.263860	1.147994	0.828100
O	4.133864	-1.209838	3.018519
C	-3.447463	-0.931785	0.019020
C	-2.851704	-0.519931	-1.290545
C	-1.937703	-0.948505	-0.139054
C	-4.135027	0.073781	0.908586
C	-4.088557	-2.298467	0.079162
C	-2.900689	0.858566	-1.812017
C	-1.050804	-0.013470	0.573600
C	-3.161586	1.205899	-3.078369
C	1.063225	0.055340	1.694405
C	-3.195150	2.651257	-3.477864
C	-3.440619	0.255766	-4.203423
C	1.752363	-0.910091	2.649706
C	2.164100	0.579235	0.803673
C	3.370064	0.179078	1.232548
C	3.226004	-0.713712	2.387210
C	1.862429	1.448211	-0.357840
C	4.711768	0.528016	0.662943
C	5.073369	-0.341399	-0.449815
C	5.357422	-1.054382	-1.374627
H	-2.896266	-1.289143	-2.053107
H	-1.504973	-1.934565	-0.260472
H	-5.198025	0.103664	0.660908
H	-4.053692	-0.221518	1.956572
H	-3.754356	1.086928	0.820210
H	-3.581366	-3.016821	-0.566381
H	-4.070763	-2.694799	1.096592
H	-5.132048	-2.247109	-0.238662
H	-2.722089	1.662206	-1.107988
H	0.600927	0.885999	2.233011
H	1.484244	-1.946597	2.431148
H	1.511924	-0.725487	3.697139
H	-4.177416	2.927823	-3.870908
H	-2.967917	3.316327	-2.644617
H	-2.476805	2.855165	-4.276696
H	-4.409118	0.478513	-4.658726
H	-2.696799	0.370738	-4.996380
H	-3.451151	-0.792554	-3.912543
H	1.263100	0.911083	-1.096719
H	2.764318	1.797108	-0.857094
H	1.279262	2.318553	-0.050870
H	4.725672	1.566740	0.324937
H	5.473052	0.450229	1.443356
H	5.611806	-1.686972	-2.194922

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	1.428807
O1	C10	1.338609
O2	C10	1.207958
O3	C18	1.211983
C4	C6	1.518105
C4	C7	1.508388
C4	C8	1.510774
C4	C5	1.496500
C5	C6	1.531341
C5	H23	1.084054
C5	C9	1.474648
C6	H24	1.083657
C6	C10	1.472670
C7	H25	1.091880
C7	H26	1.091829
C7	H27	1.085904
C8	H29	1.092044
C8	H30	1.092027
C8	H28	1.090872
C9	H31	1.083232
C9	C11	1.338789
C11	C13	1.499928
C11	C14	1.498786
C12	C15	1.523013
C12	C16	1.509899
C12	H32	1.092616
C13	H36	1.090070
C13	H37	1.093495
C13	H35	1.093535
C14	H39	1.093283
C14	H38	1.093118
C14	H40	1.087978
C15	C18	1.509664
C15	H34	1.090415
C15	H33	1.092703
C16	C17	1.341048
C16	C19	1.481633
C17	C20	1.498792
C17	C18	1.466653
C19	H42	1.088296
C19	H43	1.091700
C19	H41	1.092540
C20	H45	1.093000
C20	H44	1.092423
C20	C21	1.457693
C21	C22	1.201794
C22	H46	1.066661

Solvation input


CPCM Dielectric	-0.03167589Eh
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	-964.17131055	Eh
Nuclear Repulsion	1757.13021906	Eh
Electronic Energy	-2721.30152961	Eh
One Electron Energy	-4799.14774347	Eh
Two Electron Energy	2077.84621386	Eh
Potential Energy	-1923.93047895	Eh
Kinetic Energy	959.75916840	Eh
Virial Ratio	2.00459713
Dispersion correction	-0.021136000	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.50305	24.82186	-1.68119
y	4.34216	-4.07446	0.26770
z	-16.63425	15.29585	-1.33840
μ [Debye]			5.50426

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17131055	Eh
Final Single Point Energy	-964.19244655
CPCM Dielectric	-0.03167589	Eh
Nuclear Repulsion	1757.13021906	Eh
Dispersion correction	-0.021136000	Eh

Report data

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