Halfenprox_CONF247_octanol

Title:	Halfenprox_CONF247_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460293
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H23BrF2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Halfenprox_CONF247_octanol
Br	2.204570	-3.373694	-2.344075
F	4.092897	-2.061817	-0.955072
F	2.733866	-0.761123	-1.985615
O	-3.492566	0.775701	0.662561
O	2.168847	-1.762756	-0.082239
O	0.695630	3.565071	0.462737
C	-3.469720	-1.617782	0.778930
C	-4.117881	-0.377758	0.161851
C	-1.962883	-1.616967	0.540636
C	-4.075761	-2.843901	0.085550
C	-3.816948	-1.669099	2.269055
C	-1.068311	-2.107421	1.489336
C	-1.423981	-1.165905	-0.663584
C	-3.931991	1.968965	0.067918
C	0.295179	-2.160054	1.245448
C	-0.060739	-1.181190	-0.920188
C	0.793140	-1.697604	0.041243
C	-2.931578	3.058867	0.334642
C	-1.569482	2.778763	0.303255
C	-3.356001	4.362636	0.570732
C	-0.652330	3.795733	0.525484
C	-2.428229	5.374747	0.768657
C	-1.069405	5.097557	0.759837
C	2.810225	-1.872059	-1.241122
C	1.254665	2.524592	1.148591
C	0.725297	2.025403	2.333124
C	2.437904	2.008801	0.633076
C	1.391119	1.002280	2.994127
C	3.098680	0.998118	1.313969
C	2.577921	0.485618	2.494632
H	-4.050568	-0.405607	-0.934852
H	-5.190533	-0.383688	0.403178
H	-5.159992	-2.871108	0.218204
H	-3.870358	-2.843824	-0.986550
H	-3.668626	-3.766784	0.501173
H	-3.525034	-2.615892	2.724500
H	-4.896773	-1.576896	2.398694
H	-3.344753	-0.865874	2.836085
H	-1.420892	-2.470579	2.444561
H	-2.066150	-0.776106	-1.442545
H	-4.041923	1.839662	-1.018866
H	-4.919780	2.263976	0.446468
H	0.968696	-2.557972	1.993826
H	0.290237	-0.782211	-1.860893
H	-1.220100	1.772452	0.105255
H	-4.415191	4.587725	0.601942
H	-2.764589	6.386980	0.952088
H	-0.340873	5.880020	0.930862
H	-0.190976	2.424352	2.749047
H	2.842037	2.407527	-0.289178
H	0.975075	0.614192	3.915092
H	4.022489	0.603671	0.910899
H	3.090853	-0.309743	3.018994

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	1.959140
F2	C24	1.327810
F3	C24	1.339507
O4	C14	1.403771
O4	C8	1.404349
O5	C17	1.382773
O5	C24	1.329031
O6	C25	1.365838
O6	C21	1.368992
C7	C9	1.525563
C7	C11	1.530906
C7	C10	1.533437
C7	C8	1.529235
C8	H31	1.099120
C8	H32	1.099480
C9	C13	1.394280
C9	C12	1.393139
C10	H35	1.090969
C10	H34	1.091599
C10	H33	1.092655
C11	H37	1.091481
C11	H36	1.090441
C11	H38	1.090716
C12	C15	1.386130
C12	H39	1.081042
C13	H40	1.082176
C13	C16	1.387266
C14	H42	1.098207
C14	C18	1.503281
C14	H41	1.099956
C15	H43	1.082605
C15	C17	1.382727
C16	H44	1.080414
C16	C17	1.385692
C18	C19	1.390953
C18	C20	1.391290
C19	H45	1.083482
C19	C21	1.387365
C20	C22	1.387193
C20	H46	1.083292
C21	C23	1.386946
C22	H47	1.082313
C22	C23	1.386836
C23	H48	1.082708
C25	C26	1.390158
C25	C27	1.389910
C26	H49	1.082455
C26	C28	1.388173
C27	H50	1.082986
C27	C29	1.386261
C28	H51	1.082535
C28	C30	1.387420
C29	H52	1.082348
C29	C30	1.388456
C30	H53	1.081968

Solvation input


CPCM Dielectric	-0.02427345Eh
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	-3928.11486317	Eh
Nuclear Repulsion	3574.66715904	Eh
Electronic Energy	-7502.78202221	Eh
One Electron Energy	-12547.07351795	Eh
Two Electron Energy	5044.29149574	Eh
Potential Energy	-7846.90401283	Eh
Kinetic Energy	3918.78914966	Eh
Virial Ratio	2.00237974
Dispersion correction	-0.032406064	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.17503	64.86152	-2.31351
y	41.64476	-41.98983	-0.34506
z	43.60799	-43.41345	0.19455
μ [Debye]			5.96606

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11486317	Eh
Final Single Point Energy	-3928.14726924
CPCM Dielectric	-0.02427345	Eh
Nuclear Repulsion	3574.66715904	Eh
Dispersion correction	-0.032406064	Eh

Report data

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