Halfenprox_CONF237_octanol

Title:	Halfenprox_CONF237_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418889
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_CONF237_octanol
Br	1.681268	-4.048385	1.138628
F	2.527169	-2.039605	-0.435220
F	2.402675	-3.930251	-1.442290
O	-3.738680	1.483951	-0.688531
O	0.580288	-2.867357	-1.122820
O	1.878754	2.442999	-0.189677
C	-3.784565	-0.033166	1.193545
C	-3.625386	1.414432	0.715025
C	-2.626512	-0.848352	0.633023
C	-5.146909	-0.574652	0.762012
C	-3.739048	-0.021813	2.725600
C	-1.320299	-0.560574	1.029489
C	-2.795342	-1.849085	-0.318928
C	-2.929859	2.465776	-1.300176
C	-0.221071	-1.210290	0.493666
C	-1.711339	-2.526595	-0.858230
C	-0.431578	-2.195035	-0.458188
C	-1.518512	1.977676	-1.501419
C	-0.467438	2.503907	-0.761868
C	-1.271750	0.944040	-2.404274
C	0.821911	2.012423	-0.943517
C	0.013874	0.460386	-2.574408
C	1.071113	0.996543	-1.851159
C	1.769115	-3.134206	-0.589908
C	2.054751	3.767411	0.090475
C	2.667603	4.068007	1.300335
C	1.706925	4.780762	-0.795170
C	2.932146	5.390121	1.624346
C	1.966120	6.100034	-0.450517
C	2.576960	6.413281	0.755855
H	-4.398844	2.040068	1.182778
H	-2.658450	1.802195	1.057239
H	-5.284221	-0.582267	-0.319191
H	-5.301401	-1.593266	1.122944
H	-5.941100	0.043342	1.184943
H	-3.809743	-1.034688	3.124723
H	-4.577106	0.550923	3.127940
H	-2.823974	0.425320	3.116242
H	-1.130198	0.213631	1.761886
H	-3.781997	-2.121097	-0.666906
H	-3.387156	2.682513	-2.268520
H	-2.933996	3.401983	-0.729298
H	0.764756	-0.909259	0.816591
H	-1.864681	-3.299193	-1.601087
H	-0.659814	3.292391	-0.043252
H	-2.087284	0.522230	-2.979323
H	0.203060	-0.339179	-3.279006
H	2.078753	0.622911	-1.982849
H	2.941024	3.268575	1.977890
H	1.242768	4.555111	-1.746897
H	3.415226	5.618331	2.565826
H	1.689942	6.887860	-1.139512
H	2.777934	7.444460	1.014701

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	1.957365
F2	C24	1.340420
F3	C24	1.327268
O4	C8	1.409836
O4	C14	1.411482
O5	C17	1.384784
O5	C24	1.329855
O6	C25	1.365111
O6	C21	1.367694
C7	C10	1.528204
C7	C11	1.532773
C7	C9	1.523089
C7	C8	1.532925
C8	H32	1.096556
C8	H31	1.099295
C9	C13	1.391467
C9	C12	1.395061
C10	H35	1.091571
C10	H34	1.091657
C10	H33	1.089914
C11	H36	1.090969
C11	H37	1.091900
C11	H38	1.090821
C12	H39	1.082560
C12	C15	1.384752
C13	H40	1.081003
C13	C16	1.387418
C14	H41	1.092605
C14	H42	1.096541
C14	C18	1.506865
C15	H43	1.080164
C15	C17	1.385663
C16	H44	1.082709
C16	C17	1.381215
C18	C20	1.394433
C18	C19	1.388745
C19	H45	1.084032
C19	C21	1.391752
C20	H46	1.083375
C20	C22	1.384087
C21	C23	1.384893
C22	C23	1.388635
C22	H47	1.082383
C23	H48	1.082719
C25	C27	1.390047
C25	C26	1.389139
C26	C28	1.386705
C26	H49	1.083020
C27	C29	1.387965
C27	H50	1.082656
C28	C30	1.388269
C28	H51	1.082511
C29	C30	1.388014
C29	H52	1.082432
C30	H53	1.081999

Solvation input


CPCM Dielectric	-0.02335042Eh
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	-3928.11296891	Eh
Nuclear Repulsion	3542.17856962	Eh
Electronic Energy	-7470.29153852	Eh
One Electron Energy	-12481.67356710	Eh
Two Electron Energy	5011.38202858	Eh
Potential Energy	-7846.91779714	Eh
Kinetic Energy	3918.80482823	Eh
Virial Ratio	2.00237525
Dispersion correction	-0.032575141	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.60294	52.42811	-1.17483
y	75.03600	-73.60371	1.43229
z	-3.60154	4.15450	0.55295
μ [Debye]			4.91393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11296891	Eh
Final Single Point Energy	-3928.14554405
CPCM Dielectric	-0.02335042	Eh
Nuclear Repulsion	3542.17856962	Eh
Dispersion correction	-0.032575141	Eh

Report data

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