Halfenprox_CONF650_octanol

Title:	Halfenprox_CONF650_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460366
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_CONF650_octanol
Br	2.177043	-3.703717	1.379819
F	3.980231	-3.036929	-0.497816
F	2.267875	-4.082487	-1.269026
O	-3.077063	1.355989	-1.345921
O	2.167663	-1.923592	-0.752844
O	0.675025	4.415568	0.882253
C	-3.411030	-0.804030	-0.352335
C	-3.627843	0.705420	-0.226101
C	-1.925135	-1.107131	-0.501208
C	-4.238773	-1.335328	-1.522564
C	-3.920698	-1.455252	0.939444
C	-1.426752	-1.931540	-1.505189
C	-1.009005	-0.574307	0.408713
C	-3.361786	2.734825	-1.400061
C	-0.072849	-2.228570	-1.605063
C	0.341867	-0.862119	0.331090
C	0.797236	-1.696274	-0.674586
C	-2.693778	3.515081	-0.296632
C	-1.300659	3.582186	-0.255202
C	-3.444879	4.131759	0.693241
C	-0.675609	4.275264	0.771231
C	-2.808249	4.821705	1.719086
C	-1.428894	4.896494	1.765582
C	2.658745	-3.121119	-0.424252
C	1.502545	3.809269	-0.031394
C	2.043024	4.569747	-1.056225
C	1.825368	2.468227	0.111988
C	2.927231	3.976230	-1.947135
C	2.704450	1.883416	-0.788307
C	3.255842	2.633589	-1.818865
H	-4.707611	0.903907	-0.154641
H	-3.183281	1.077992	0.705776
H	-4.188108	-2.423088	-1.593951
H	-5.288772	-1.074215	-1.377043
H	-3.927415	-0.922952	-2.482989
H	-3.807264	-2.539606	0.898123
H	-4.980915	-1.239300	1.089205
H	-3.381480	-1.098830	1.818687
H	-2.088632	-2.362711	-2.243127
H	-1.344205	0.080714	1.203239
H	-3.004250	3.078540	-2.373344
H	-4.445367	2.910601	-1.370418
H	0.278706	-2.854238	-2.414271
H	1.033743	-0.439945	1.048301
H	-0.722411	3.100051	-1.034516
H	-4.526193	4.072736	0.666900
H	-3.392895	5.302915	2.492652
H	-0.929652	5.434865	2.561643
H	1.782301	5.616629	-1.149988
H	1.398185	1.892635	0.923433
H	3.357743	4.567596	-2.744944
H	2.960574	0.837173	-0.683225
H	3.943866	2.173601	-2.516095

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	1.956049
F2	C24	1.326207
F3	C24	1.338152
O4	C8	1.407336
O4	C14	1.408967
O5	C17	1.391355
O5	C24	1.335367
O6	C25	1.373732
O6	C21	1.362433
C7	C8	1.530158
C7	C9	1.523784
C7	C11	1.533801
C7	C10	1.528683
C8	H31	1.100183
C8	H32	1.097652
C9	C12	1.391407
C9	C13	1.396836
C10	H35	1.090603
C10	H34	1.091721
C10	H33	1.091277
C11	H37	1.092302
C11	H36	1.091054
C11	H38	1.091266
C12	H39	1.080993
C12	C15	1.389696
C13	C16	1.383371
C13	H40	1.082905
C14	H42	1.098146
C14	C18	1.507511
C14	H41	1.092361
C15	C17	1.380643
C15	H43	1.081605
C16	C17	1.383676
C16	H44	1.082273
C18	C19	1.395349
C18	C20	1.387189
C19	H45	1.083584
C19	C21	1.387303
C20	H46	1.083244
C20	C22	1.390569
C21	C23	1.393592
C22	C23	1.382163
C22	H47	1.082487
C23	H48	1.082958
C25	C27	1.386783
C25	C26	1.385901
C26	H49	1.082927
C26	C28	1.388454
C27	H50	1.082698
C27	C29	1.387559
C28	C30	1.388209
C28	H51	1.082383
C29	H52	1.082251
C29	C30	1.388828
C30	H53	1.082172

Solvation input


CPCM Dielectric	-0.02407598Eh
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	-3928.11586059	Eh
Nuclear Repulsion	3480.13011897	Eh
Electronic Energy	-7408.24597956	Eh
One Electron Energy	-12357.29183741	Eh
Two Electron Energy	4949.04585785	Eh
Potential Energy	-7846.91859774	Eh
Kinetic Energy	3918.80273714	Eh
Virial Ratio	2.00237652
Dispersion correction	-0.030159094	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-63.66562	61.91484	-1.75078
y	64.38860	-63.89645	0.49215
z	-18.42483	18.39438	-0.03045
μ [Debye]			4.62327

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11586059	Eh
Final Single Point Energy	-3928.14601969
CPCM Dielectric	-0.02407598	Eh
Nuclear Repulsion	3480.13011897	Eh
Dispersion correction	-0.030159094	Eh

Report data

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