Halfenprox_CONF553_octanol

Title:	Halfenprox_CONF553_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460355
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_CONF553_octanol
Br	2.797585	-2.764471	1.486159
F	3.056431	-2.498343	-1.165174
F	3.525890	-4.471810	-0.463240
O	-4.143359	1.154248	0.825006
O	1.457846	-3.952538	-0.636358
O	0.110459	4.705934	-0.445296
C	-3.375983	-1.022039	0.143869
C	-2.985074	0.374143	0.648380
C	-2.075304	-1.798216	-0.040245
C	-4.108961	-0.919352	-1.200611
C	-4.307131	-1.692963	1.154072
C	-1.744304	-2.902368	0.741385
C	-1.162972	-1.412421	-1.025902
C	-3.893198	2.457040	1.304612
C	-0.558644	-3.597928	0.551463
C	0.024559	-2.095534	-1.235681
C	0.316166	-3.185234	-0.433087
C	-3.204599	3.318131	0.278589
C	-1.862732	3.640425	0.424626
C	-3.890893	3.740061	-0.858534
C	-1.208556	4.362688	-0.566632
C	-3.236731	4.481478	-1.828953
C	-1.888321	4.788651	-1.696083
C	2.664957	-3.471545	-0.332582
C	1.004616	3.767202	-0.005973
C	0.953030	2.444379	-0.431110
C	2.007583	4.195860	0.851588
C	1.913195	1.549477	0.017321
C	2.968362	3.291845	1.282593
C	2.923035	1.966152	0.874520
H	-2.435675	0.282547	1.597720
H	-2.301737	0.846241	-0.069429
H	-3.540057	-0.359306	-1.943686
H	-4.303033	-1.911868	-1.610443
H	-5.071286	-0.420266	-1.084502
H	-5.245881	-1.145732	1.229532
H	-3.875087	-1.734266	2.155656
H	-4.554245	-2.711854	0.851380
H	-2.411124	-3.248441	1.518335
H	-1.378075	-0.567692	-1.667700
H	-4.868351	2.878002	1.558515
H	-3.299473	2.426807	2.227687
H	-0.326517	-4.458937	1.165112
H	0.689064	-1.786464	-2.031193
H	-1.328138	3.315722	1.310258
H	-4.938891	3.494091	-0.981193
H	-3.772904	4.816170	-2.707749
H	-1.370902	5.354231	-2.460831
H	0.177486	2.110116	-1.109110
H	2.036112	5.228835	1.175417
H	1.872028	0.519566	-0.314728
H	3.751400	3.628428	1.949897
H	3.670112	1.263103	1.218614

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	1.955853
F2	C24	1.339247
F3	C24	1.326200
O4	C8	1.407617
O4	C14	1.410627
O5	C17	1.390506
O5	C24	1.334448
O6	C21	1.368335
O6	C25	1.368846
C7	C8	1.535143
C7	C9	1.525816
C7	C10	1.534740
C7	C11	1.528949
C8	H32	1.097759
C8	H31	1.100670
C9	C12	1.392716
C9	C13	1.397393
C10	H33	1.090625
C10	H35	1.090247
C10	H34	1.091199
C11	H37	1.091576
C11	H36	1.089223
C11	H38	1.091250
C12	H39	1.080771
C12	C15	1.387683
C13	H40	1.082470
C13	C16	1.385958
C14	C18	1.506111
C14	H42	1.097948
C14	H41	1.092062
C15	C17	1.380198
C15	H43	1.082490
C16	C17	1.384427
C16	H44	1.081633
C18	C19	1.387735
C18	C20	1.393583
C19	C21	1.390037
C19	H45	1.084236
C20	C22	1.385403
C20	H46	1.083442
C21	C23	1.385346
C22	C23	1.389323
C22	H47	1.082489
C23	H48	1.082794
C25	C27	1.387480
C25	C26	1.390418
C26	C28	1.387032
C26	H49	1.082998
C27	H50	1.082920
C27	C29	1.387842
C28	C30	1.388591
C28	H51	1.082898
C29	C30	1.387818
C29	H52	1.082465
C30	H53	1.082036

Solvation input


CPCM Dielectric	-0.02225685Eh
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	-3928.11520009	Eh
Nuclear Repulsion	3464.68776385	Eh
Electronic Energy	-7392.80296394	Eh
One Electron Energy	-12325.40032856	Eh
Two Electron Energy	4932.59736462	Eh
Potential Energy	-7846.90105820	Eh
Kinetic Energy	3918.78585811	Eh
Virial Ratio	2.00238067
Dispersion correction	-0.029765910	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.56967	70.56597	-1.00370
y	49.68919	-49.46624	0.22295
z	-11.95623	12.27743	0.32120
μ [Debye]			2.73794

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11520009	Eh
Final Single Point Energy	-3928.144966
CPCM Dielectric	-0.02225685	Eh
Nuclear Repulsion	3464.68776385	Eh
Dispersion correction	-0.029765910	Eh

Report data

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