Prallethrin_RS_CONF44_octanol

Title:	Prallethrin_RS_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/409734
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_CONF44_octanol
O	0.176210	-0.636216	0.845111
O	-1.276978	1.064184	0.838168
O	4.159902	-1.053968	3.127705
C	-3.316350	-1.113275	-0.077257
C	-2.776827	-0.571838	-1.363945
C	-1.812264	-1.006092	-0.260049
C	-4.058567	-0.209970	0.875102
C	-3.858570	-2.522504	-0.092707
C	-2.944357	0.835695	-1.779921
C	-0.987734	-0.063023	0.514906
C	-3.466633	1.245671	-2.941423
C	1.114979	0.084406	1.645717
C	-3.580183	2.709150	-3.248915
C	-3.980945	0.345181	-4.022828
C	1.790173	-0.851677	2.638348
C	2.234799	0.621867	0.789579
C	3.433775	0.259584	1.268294
C	3.267235	-0.608960	2.439240
C	1.949436	1.459330	-0.398546
C	4.784463	0.625555	0.730961
C	5.160128	-0.214365	-0.399839
C	5.448944	-0.910858	-1.335679
H	-2.780278	-1.285730	-2.180591
H	-1.311738	-1.947831	-0.452313
H	-5.124405	-0.241984	0.640085
H	-3.941349	-0.552284	1.905174
H	-3.751263	0.830844	0.833433
H	-4.907368	-2.526237	-0.396877
H	-3.311370	-3.164709	-0.784173
H	-3.799679	-2.975536	0.899259
H	-2.624054	1.601618	-1.084633
H	0.614686	0.910628	2.155702
H	1.568957	-1.897678	2.412556
H	1.495046	-0.670955	3.672323
H	-3.166650	3.331067	-2.454900
H	-3.059021	2.958949	-4.177197
H	-4.623946	3.000765	-3.395187
H	-3.381523	0.447320	-4.931325
H	-3.997316	-0.708619	-3.752557
H	-5.000752	0.626722	-4.297577
H	1.276891	2.280516	-0.143618
H	1.449648	0.870221	-1.171480
H	2.853622	1.877565	-0.836987
H	4.802784	1.673309	0.421868
H	5.533832	0.525452	1.519950
H	5.709204	-1.536573	-2.159424

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	1.428829
O1	C10	1.338787
O2	C10	1.207790
O3	C18	1.211970
C4	C7	1.507924
C4	C6	1.518939
C4	C8	1.510022
C4	C5	1.496598
C5	C6	1.528903
C5	H23	1.084696
C5	C9	1.477245
C6	H24	1.083681
C6	C10	1.473019
C7	H27	1.086032
C7	H25	1.091910
C7	H26	1.091773
C8	H30	1.092109
C8	H29	1.090862
C8	H28	1.092021
C9	H31	1.082893
C9	C11	1.337886
C11	C13	1.499739
C11	C14	1.498278
C12	C15	1.522319
C12	C16	1.508587
C12	H32	1.092255
C13	H35	1.090069
C13	H36	1.093488
C13	H37	1.093561
C14	H38	1.093209
C14	H40	1.093050
C14	H39	1.088030
C15	C18	1.510056
C15	H34	1.090351
C15	H33	1.092720
C16	C17	1.340880
C16	C19	1.481357
C17	C20	1.499006
C17	C18	1.467385
C19	H43	1.088441
C19	H41	1.091628
C19	H42	1.092824
C20	H45	1.092739
C20	H44	1.092549
C20	C21	1.457840
C21	C22	1.201796
C22	H46	1.066682

Solvation input


CPCM Dielectric	-0.03121761Eh
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	-964.17102773	Eh
Nuclear Repulsion	1753.84009162	Eh
Electronic Energy	-2718.01111935	Eh
One Electron Energy	-4792.53070213	Eh
Two Electron Energy	2074.51958278	Eh
Potential Energy	-1923.93698280	Eh
Kinetic Energy	959.76595506	Eh
Virial Ratio	2.00458974
Dispersion correction	-0.021158915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.61086	25.96278	-1.64808
y	3.59575	-3.40803	0.18773
z	-16.49839	15.03767	-1.46072
μ [Debye]			5.61796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-964.17102773	Eh
Final Single Point Energy	-964.19218665
CPCM Dielectric	-0.03121761	Eh
Nuclear Repulsion	1753.84009162	Eh
Dispersion correction	-0.021158915	Eh

Report data

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