Halfenprox_CONF17_octanol

Title:	Halfenprox_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460278
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_CONF17_octanol
Br	2.162975	-3.216603	0.994270
F	2.277489	-0.534146	1.189638
F	3.526073	-1.343348	-0.358218
O	-4.361361	1.029222	-0.838384
O	1.435322	-1.190002	-0.759775
O	0.721025	2.043306	-1.062781
C	-4.256532	-1.353699	-0.465605
C	-4.711678	0.008700	0.069015
C	-2.734754	-1.357494	-0.538303
C	-4.909722	-1.616767	-1.822448
C	-4.743762	-2.427852	0.513564
C	-1.981117	-1.248564	0.629962
C	-2.035013	-1.422662	-1.739407
C	-4.033663	2.267514	-0.244396
C	-0.596279	-1.191582	0.620889
C	-0.649090	-1.384676	-1.774272
C	0.063225	-1.266603	-0.595647
C	-2.628157	2.271152	0.298242
C	-1.557830	2.207633	-0.589245
C	-2.376574	2.287596	1.664947
C	-0.256164	2.155412	-0.115962
C	-1.070053	2.224501	2.132013
C	-0.002270	2.147512	1.252619
C	2.323937	-1.432560	0.197821
C	1.982555	2.531067	-0.871383
C	3.013907	1.829811	-1.483756
C	2.248463	3.701418	-0.169412
C	4.318499	2.285383	-1.367378
C	3.560662	4.138941	-0.052445
C	4.601563	3.433973	-0.640737
H	-5.801176	-0.002518	0.216037
H	-4.264019	0.179403	1.055661
H	-5.996286	-1.600130	-1.717851
H	-4.645710	-0.876294	-2.577208
H	-4.636086	-2.599475	-2.211162
H	-4.405560	-3.417875	0.204295
H	-5.834958	-2.447712	0.548227
H	-4.390275	-2.260628	1.531830
H	-2.473081	-1.182960	1.592122
H	-2.559338	-1.507050	-2.680970
H	-4.132822	3.019638	-1.030625
H	-4.745746	2.534637	0.545938
H	-0.082045	-1.073070	1.562978
H	-0.125613	-1.438757	-2.720464
H	-1.733725	2.197799	-1.659196
H	-3.200328	2.345219	2.366117
H	-0.876797	2.222482	3.197106
H	1.006586	2.082647	1.637426
H	2.792585	0.939356	-2.057655
H	1.450379	4.274695	0.284550
H	5.117181	1.731175	-1.843833
H	3.764938	5.046387	0.501529
H	5.621603	3.781354	-0.541542

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	1.960370
F2	C24	1.339032
F3	C24	1.327505
O4	C14	1.411940
O4	C8	1.409809
O5	C17	1.384000
O5	C24	1.328707
O6	C25	1.366017
O6	C21	1.365259
C7	C11	1.532961
C7	C9	1.523518
C7	C10	1.528687
C7	C8	1.532680
C8	H31	1.099430
C8	H32	1.096817
C9	C13	1.391594
C9	C12	1.394517
C10	H34	1.089801
C10	H33	1.091714
C10	H35	1.091646
C11	H38	1.090772
C11	H37	1.091927
C11	H36	1.090951
C12	H39	1.082628
C12	C15	1.386040
C13	H40	1.081008
C13	C16	1.386882
C14	H41	1.092556
C14	H42	1.096834
C14	C18	1.506624
C15	C17	1.385833
C15	H43	1.079821
C16	C17	1.382205
C16	H44	1.082697
C18	C20	1.389765
C18	C19	1.391858
C19	H45	1.084357
C19	C21	1.386022
C20	C22	1.388931
C20	H46	1.083296
C21	C23	1.391955
C22	H47	1.082486
C22	C23	1.385432
C23	H48	1.081700
C25	C27	1.390393
C25	C26	1.389405
C26	H49	1.082245
C26	C28	1.386741
C27	C29	1.388155
C27	H50	1.082435
C28	C30	1.388305
C28	H51	1.082612
C29	H52	1.082624
C29	C30	1.387999
C30	H53	1.082125

Solvation input


CPCM Dielectric	-0.02336545Eh
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	-3928.11311923	Eh
Nuclear Repulsion	3667.52452290	Eh
Electronic Energy	-7595.63764213	Eh
One Electron Energy	-12733.02027652	Eh
Two Electron Energy	5137.38263438	Eh
Potential Energy	-7846.90019215	Eh
Kinetic Energy	3918.78707292	Eh
Virial Ratio	2.00237983
Dispersion correction	-0.035102950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.38051	62.08125	-1.29926
y	43.38898	-43.02510	0.36388
z	-13.33300	14.32267	0.98967
μ [Debye]			4.25319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11311923	Eh
Final Single Point Energy	-3928.14822218
CPCM Dielectric	-0.02336545	Eh
Nuclear Repulsion	3667.5245229	Eh
Dispersion correction	-0.035102950	Eh

Report data

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