Prallethrin_RS_CONF8_octanol

Title:	Prallethrin_RS_CONF8_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/462647
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_RS_CONF8_octanol
O	-0.141382	-0.713690	0.920352
O	-1.410204	1.133425	0.895480
O	3.998826	-1.413571	2.829709
C	-3.714008	-0.785384	0.065582
C	-3.083040	-0.333425	-1.204366
C	-2.207044	-0.903861	-0.082942
C	-4.333268	0.202590	1.023268
C	-4.445818	-2.107121	0.041800
C	-3.020110	1.091492	-1.611177
C	-1.255643	-0.031896	0.619859
C	-2.180138	1.584132	-2.525410
C	0.927227	-0.057964	1.603955
C	-2.221829	3.026199	-2.927640
C	-1.137641	0.762877	-3.219706
C	1.617386	-1.026472	2.554750
C	2.001903	0.366581	0.633805
C	3.209202	-0.076484	1.013990
C	3.084548	-0.906163	2.216610
C	1.680338	1.181278	-0.560703
C	4.526813	0.181210	0.346106
C	4.662862	-0.558446	-0.902340
C	4.754069	-1.162507	-1.937333
H	-3.167379	-1.032219	-2.032161
H	-1.838352	-1.908708	-0.252275
H	-3.862169	1.180997	1.025390
H	-5.384790	0.345854	0.766470
H	-4.298116	-0.183025	2.044088
H	-5.487162	-1.963764	-0.254128
H	-3.997534	-2.811277	-0.660447
H	-4.442641	-2.574171	1.028734
H	-3.737494	1.767800	-1.156517
H	0.549010	0.818452	2.135477
H	1.295703	-2.055285	2.374856
H	1.434860	-0.806162	3.606805
H	-2.375560	3.130451	-4.005273
H	-3.016098	3.574131	-2.420546
H	-1.273688	3.522662	-2.702941
H	-1.361375	0.673584	-4.285780
H	-0.160441	1.246336	-3.154734
H	-1.038698	-0.243289	-2.817180
H	1.138784	0.576311	-1.291240
H	2.571717	1.566709	-1.051604
H	1.035390	2.022449	-0.305426
H	4.646421	1.248528	0.143062
H	5.340893	-0.094478	1.020339
H	4.834904	-1.700416	-2.854826

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	1.428011
O1	C10	1.340417
O2	C10	1.207406
O3	C18	1.212129
C4	C7	1.508886
C4	C6	1.518893
C4	C8	1.510993
C4	C5	1.488340
C5	C6	1.533088
C5	H23	1.086587
C5	C9	1.483187
C6	C10	1.469495
C6	H24	1.083663
C7	H25	1.085919
C7	H26	1.091865
C7	H27	1.091791
C8	H30	1.091872
C8	H28	1.092027
C8	H29	1.090846
C9	H31	1.085702
C9	C11	1.335690
C11	C14	1.497767
C11	C13	1.497693
C12	C16	1.508760
C12	H32	1.092551
C12	C15	1.522609
C13	H36	1.090063
C13	H35	1.093524
C13	H37	1.093589
C14	H39	1.092188
C14	H40	1.088204
C14	H38	1.092952
C15	C18	1.510423
C15	H34	1.090262
C15	H33	1.092839
C16	C17	1.341051
C16	C19	1.481211
C17	C20	1.499525
C17	C18	1.466356
C19	H41	1.092223
C19	H42	1.088162
C19	H43	1.090272
C20	H44	1.093024
C20	H45	1.092392
C20	C21	1.457470
C21	C22	1.201840
C22	H46	1.066618

Solvation input


CPCM Dielectric	-0.03199940Eh
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	-964.17002337	Eh
Nuclear Repulsion	1801.52628543	Eh
Electronic Energy	-2765.69630880	Eh
One Electron Energy	-4887.91899550	Eh
Two Electron Energy	2122.22268671	Eh
Potential Energy	-1923.94802185	Eh
Kinetic Energy	959.77799848	Eh
Virial Ratio	2.00457608
Dispersion correction	-0.023251427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.36778	19.89420	-1.47358
y	6.21142	-5.88015	0.33127
z	-14.15976	12.81255	-1.34721
μ [Debye]			5.14434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17002337	Eh
Final Single Point Energy	-964.1932748
CPCM Dielectric	-0.0319994	Eh
Nuclear Repulsion	1801.52628543	Eh
Dispersion correction	-0.023251427	Eh

Report data

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