Halfenprox_CONF315_octanol

Title:	Halfenprox_CONF315_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418870
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_CONF315_octanol
Br	2.244095	-3.407509	-0.739526
F	3.675974	-1.510823	0.522206
F	2.795958	-0.844397	-1.316782
O	-4.070696	0.847166	-0.003474
O	1.589033	-1.037509	0.543813
O	0.571854	2.003703	1.577151
C	-4.012068	-1.508991	-0.412902
C	-4.631782	-0.372757	0.410658
C	-2.499866	-1.442575	-0.223681
C	-4.425116	-1.368151	-1.879331
C	-4.578829	-2.832042	0.110940
C	-1.924103	-1.821929	0.990355
C	-1.649024	-0.928239	-1.198422
C	-4.223479	1.940378	0.869800
C	-0.563364	-1.703979	1.218315
C	-0.283071	-0.787199	-0.987029
C	0.248410	-1.186222	0.224933
C	-2.931866	2.711360	0.928017
C	-1.742467	2.029435	1.176829
C	-2.899949	4.087123	0.745971
C	-0.548354	2.722836	1.258414
C	-1.694757	4.775397	0.832885
C	-0.511848	4.103623	1.091170
C	2.564168	-1.552858	-0.203526
C	1.729715	2.168231	0.873681
C	2.909212	1.903622	1.558281
C	1.756802	2.514185	-0.472009
C	4.121218	1.982472	0.890838
C	2.980434	2.602284	-1.122886
C	4.165320	2.338824	-0.450676
H	-5.723616	-0.377276	0.278227
H	-4.437614	-0.545876	1.478308
H	-3.976933	-2.150552	-2.494826
H	-5.508822	-1.466653	-1.965428
H	-4.155168	-0.406505	-2.314587
H	-5.658594	-2.870341	-0.046017
H	-4.405691	-2.976332	1.177614
H	-4.139805	-3.680671	-0.415928
H	-2.537456	-2.213859	1.791299
H	-2.040188	-0.607775	-2.153698
H	-5.040641	2.592862	0.538844
H	-4.483714	1.600512	1.880543
H	-0.137810	-2.006219	2.166755
H	0.330392	-0.354953	-1.765620
H	-1.740744	0.955870	1.323909
H	-3.815383	4.626808	0.535693
H	-1.675959	5.848983	0.696723
H	0.421412	4.647959	1.163700
H	2.872460	1.626173	2.604414
H	0.842045	2.707822	-1.017836
H	5.036701	1.768302	1.427429
H	3.000510	2.872452	-2.170935
H	5.113458	2.406343	-0.967574

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	1.956904
F2	C24	1.328370
F3	C24	1.339770
O4	C8	1.405181
O4	C14	1.407502
O5	C17	1.386027
O5	C24	1.332287
O6	C25	1.364764
O6	C21	1.368799
C7	C9	1.525441
C7	C10	1.529986
C7	C11	1.531696
C7	C8	1.534055
C8	H31	1.099845
C8	H32	1.098885
C9	C12	1.396172
C9	C13	1.392334
C10	H35	1.089533
C10	H34	1.091574
C10	H33	1.091720
C11	H37	1.090225
C11	H36	1.091785
C11	H38	1.091102
C12	H39	1.082276
C12	C15	1.384734
C13	C16	1.389391
C13	H40	1.080860
C14	C18	1.505346
C14	H42	1.097649
C14	H41	1.096823
C15	C17	1.383422
C15	H43	1.082582
C16	C17	1.382224
C16	H44	1.081378
C18	C19	1.393413
C18	C20	1.388122
C19	H45	1.083595
C19	C21	1.383245
C20	C22	1.390598
C20	H46	1.083280
C21	C23	1.391358
C22	H47	1.082349
C22	C23	1.384653
C23	H48	1.082837
C25	C26	1.389211
C25	C27	1.389712
C26	C28	1.385877
C26	H49	1.082923
C27	C29	1.388768
C27	H50	1.082683
C28	C30	1.388737
C28	H51	1.082547
C29	H52	1.082497
C29	C30	1.387527
C30	H53	1.081993

Solvation input


CPCM Dielectric	-0.02459773Eh
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	-3928.11296959	Eh
Nuclear Repulsion	3640.02901766	Eh
Electronic Energy	-7568.14198724	Eh
One Electron Energy	-12678.56969449	Eh
Two Electron Energy	5110.42770724	Eh
Potential Energy	-7846.90037054	Eh
Kinetic Energy	3918.78740095	Eh
Virial Ratio	2.00237971
Dispersion correction	-0.033887633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.25652	64.27366	-1.98286
y	45.78790	-45.56971	0.21819
z	8.47959	-8.30912	0.17047
μ [Debye]			5.08893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11296959	Eh
Final Single Point Energy	-3928.14685722
CPCM Dielectric	-0.02459773	Eh
Nuclear Repulsion	3640.02901766	Eh
Dispersion correction	-0.033887633	Eh

Report data

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