Prallethrin_RS_CONF62_octanol

Title:	Prallethrin_RS_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/416540
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_CONF62_octanol
O	0.263065	-0.546861	0.669383
O	-1.405669	0.908800	1.005768
O	4.162465	-0.968239	3.101356
C	-3.156736	-1.385853	-0.216232
C	-2.799165	-0.529352	-1.390678
C	-1.704741	-0.996621	-0.430679
C	-3.959564	-0.822447	0.929573
C	-3.466419	-2.837402	-0.495304
C	-3.215410	0.880749	-1.525030
C	-0.982040	-0.091777	0.479328
C	-3.797769	1.420037	-2.602698
C	1.165013	0.159639	1.520671
C	-4.178717	2.870731	-2.617405
C	-4.136024	0.686255	-3.864776
C	1.808905	-0.775295	2.535377
C	2.309052	0.691401	0.696541
C	3.493877	0.331165	1.210251
C	3.291556	-0.529195	2.381999
C	2.046727	1.513336	-0.507305
C	4.859810	0.685984	0.705609
C	5.275573	-0.194957	-0.379343
C	5.595441	-0.926241	-1.277909
H	-2.746244	-1.071507	-2.328178
H	-1.079143	-1.789322	-0.823526
H	-5.022248	-0.983020	0.736835
H	-3.716692	-1.337486	1.861211
H	-3.819123	0.242195	1.092799
H	-2.878973	-3.226903	-1.328016
H	-3.256533	-3.458320	0.378277
H	-4.521552	-2.963914	-0.746972
H	-3.045029	1.532993	-0.677338
H	0.649933	0.988550	2.011015
H	1.598352	-1.821160	2.298377
H	1.480429	-0.598791	3.559882
H	-3.689800	3.396038	-3.442603
H	-5.254437	2.994038	-2.770116
H	-3.910914	3.379348	-1.691269
H	-3.879630	-0.371017	-3.849171
H	-5.207523	0.758659	-4.070085
H	-3.630006	1.138510	-4.721922
H	1.650504	0.890318	-1.313073
H	2.945229	2.001814	-0.880466
H	1.294789	2.277838	-0.302332
H	4.884834	1.722090	0.360021
H	5.583773	0.616809	1.521369
H	5.874319	-1.566768	-2.083894

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	1.427355
O1	C10	1.339219
O2	C10	1.207375
O3	C18	1.211906
C4	C6	1.518479
C4	C7	1.508253
C4	C8	1.510225
C4	C5	1.496922
C5	C6	1.528955
C5	H23	1.084269
C5	C9	1.476379
C6	C10	1.472804
C6	H24	1.083548
C7	H26	1.091880
C7	H25	1.091892
C7	H27	1.086199
C8	H28	1.090969
C8	H30	1.092084
C8	H29	1.092124
C9	C11	1.338410
C9	H31	1.083067
C11	C13	1.499950
C11	C14	1.498564
C12	C16	1.506913
C12	H32	1.092171
C12	C15	1.522605
C13	H37	1.090017
C13	H36	1.093480
C13	H35	1.093590
C14	H38	1.088028
C14	H40	1.093292
C14	H39	1.093391
C15	C18	1.510743
C15	H34	1.090257
C15	H33	1.092856
C16	C17	1.340701
C16	C19	1.481093
C17	C20	1.498777
C17	C18	1.467701
C19	H42	1.088653
C19	H43	1.091736
C19	H41	1.092889
C20	H45	1.092873
C20	H44	1.092508
C20	C21	1.458094
C21	C22	1.201879
C22	H46	1.066611

Solvation input


CPCM Dielectric	-0.03186396Eh
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	-964.17089383	Eh
Nuclear Repulsion	1748.42319269	Eh
Electronic Energy	-2712.59408651	Eh
One Electron Energy	-4781.66061096	Eh
Two Electron Energy	2069.06652444	Eh
Potential Energy	-1923.93431064	Eh
Kinetic Energy	959.76341681	Eh
Virial Ratio	2.00459225
Dispersion correction	-0.020911824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.79687	26.30456	-1.49231
y	2.95675	-2.68605	0.27070
z	-16.13792	14.41138	-1.72654
μ [Debye]			5.84128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17089383	Eh
Final Single Point Energy	-964.19180565
CPCM Dielectric	-0.03186396	Eh
Nuclear Repulsion	1748.42319269	Eh
Dispersion correction	-0.020911824	Eh

Report data

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