Halfenprox_CONF41_octanol

Title:	Halfenprox_CONF41_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412029
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF41_octanol
Br	1.711542	-1.465979	2.236679
F	3.034009	-1.600945	-0.093905
F	3.312531	-3.332281	1.144137
O	-3.945244	0.197578	0.633615
O	1.474321	-3.176209	0.063046
O	0.973623	3.455867	0.490277
C	-3.618026	-1.102985	-1.445872
C	-3.815236	0.265153	-0.769780
C	-2.261227	-1.677388	-1.061643
C	-3.672727	-0.871055	-2.961180
C	-4.774813	-2.023880	-1.063418
C	-2.121751	-2.839025	-0.308073
C	-1.091593	-1.014287	-1.440911
C	-2.778722	0.417159	1.396050
C	-0.872759	-3.309348	0.073355
C	0.165412	-1.472362	-1.084332
C	0.259275	-2.619796	-0.312542
C	-2.216040	1.805440	1.230504
C	-0.875623	1.976267	0.916038
C	-3.029540	2.926183	1.391269
C	-0.352081	3.255605	0.764605
C	-2.495717	4.196291	1.249436
C	-1.154781	4.371784	0.929388
C	2.403040	-2.470145	0.706620
C	1.582019	2.704970	-0.477667
C	2.897633	2.325354	-0.250495
C	0.944860	2.372752	-1.667971
C	3.579792	1.608796	-1.223042
C	1.637201	1.647988	-2.627701
C	2.953921	1.262471	-2.412656
H	-3.011564	0.949805	-1.067314
H	-4.747143	0.697624	-1.148368
H	-2.929991	-0.148956	-3.303248
H	-3.503059	-1.802131	-3.504135
H	-4.653470	-0.490631	-3.253749
H	-4.839373	-2.205610	0.009475
H	-4.698050	-2.992012	-1.562069
H	-5.720322	-1.573866	-1.372715
H	-2.990088	-3.398363	0.010741
H	-1.146090	-0.106744	-2.029017
H	-3.079516	0.265238	2.435991
H	-1.998412	-0.321596	1.185022
H	-0.784773	-4.208906	0.669238
H	1.039281	-0.931774	-1.421626
H	-0.240706	1.107206	0.785461
H	-4.078688	2.806786	1.632385
H	-3.127664	5.065414	1.379581
H	-0.738858	5.364090	0.808165
H	3.382413	2.592692	0.680191
H	-0.076977	2.678619	-1.854860
H	4.606076	1.315630	-1.043372
H	1.140248	1.389084	-3.553961
H	3.487574	0.699144	-3.166586

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C24	1.956425
F2	C24	1.339579
F3	C24	1.327356
O4	C8	1.411023
O4	C14	1.410779
O5	C24	1.332379
O5	C17	1.388164
O6	C21	1.368522
O6	C25	1.367811
C7	C10	1.533930
C7	C9	1.522654
C7	C11	1.527244
C7	C8	1.538764
C8	H31	1.096888
C8	H32	1.094902
C9	C13	1.396994
C9	C12	1.391662
C10	H35	1.091868
C10	H33	1.090914
C10	H34	1.091096
C11	H38	1.091863
C11	H36	1.090089
C11	H37	1.091707
C12	H39	1.080977
C12	C15	1.388046
C13	C16	1.384573
C13	H40	1.082808
C14	H41	1.093176
C14	C18	1.507097
C14	H42	1.095069
C15	H43	1.082600
C15	C17	1.380543
C16	H44	1.081503
C16	C17	1.386028
C18	C20	1.394164
C18	C19	1.387367
C19	C21	1.390588
C19	H45	1.084176
C20	C22	1.385012
C20	H46	1.083099
C21	C23	1.384679
C22	H47	1.082437
C22	C23	1.389726
C23	H48	1.082755
C25	C26	1.388004
C25	C27	1.390383
C26	H49	1.082893
C26	C28	1.387315
C27	H50	1.082882
C27	C29	1.387696
C28	H51	1.082352
C28	C30	1.388106
C29	H52	1.082567
C29	C30	1.388747
C30	H53	1.081912

Solvation input


CPCM Dielectric	-0.02123609Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11229568	Eh
Nuclear Repulsion	3673.11024241	Eh
Electronic Energy	-7601.22253809	Eh
One Electron Energy	-12742.50706573	Eh
Two Electron Energy	5141.28452764	Eh
Potential Energy	-7846.89854857	Eh
Kinetic Energy	3918.78625289	Eh
Virial Ratio	2.00237983
Dispersion correction	-0.034686248	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-57.44359	56.34930	-1.09429
y	25.74084	-25.70344	0.03740
z	-40.86275	39.77678	-1.08597
μ [Debye]			3.91981

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11229568	Eh
Final Single Point Energy	-3928.14698193
CPCM Dielectric	-0.02123609	Eh
Nuclear Repulsion	3673.11024241	Eh
Dispersion correction	-0.034686248	Eh

Report data

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