Halfenprox_CONF330_octanol

Title:	Halfenprox_CONF330_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460314
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_CONF330_octanol
Br	1.287521	-3.430963	-1.363778
F	1.857282	-5.360782	0.422713
F	2.022545	-3.372544	1.215053
O	-3.130963	0.432534	-1.293953
O	0.043950	-4.351575	0.939685
O	0.551831	4.714196	0.024095
C	-4.122808	-0.462536	0.693154
C	-3.578515	0.784653	-0.006940
C	-3.013135	-1.507069	0.748932
C	-5.367296	-0.959055	-0.043178
C	-4.536709	-0.061780	2.113014
C	-3.108431	-2.739239	0.109252
C	-1.836524	-1.236726	1.450931
C	-2.455302	1.466490	-1.968320
C	-2.076189	-3.665927	0.162057
C	-0.796225	-2.149327	1.522924
C	-0.928210	-3.361294	0.865855
C	-1.134227	1.804507	-1.325333
C	-0.837466	3.111798	-0.968974
C	-0.210401	0.796072	-1.058379
C	0.367354	3.411945	-0.343911
C	0.983436	1.102846	-0.427267
C	1.282804	2.408354	-0.058568
C	1.269104	-4.170418	0.446427
C	1.810789	5.248520	0.073065
C	2.713914	5.094303	-0.972162
C	2.136480	6.011396	1.184754
C	3.956929	5.703878	-0.887643
C	3.379168	6.626683	1.249972
C	4.296192	6.469941	0.220390
H	-4.367900	1.548701	-0.066496
H	-2.766067	1.216625	0.591552
H	-5.802875	-1.831684	0.447116
H	-6.127961	-0.176083	-0.042509
H	-5.174895	-1.222821	-1.083343
H	-5.323321	0.695106	2.082661
H	-3.708469	0.351913	2.689534
H	-4.925556	-0.920937	2.661483
H	-3.994872	-3.003017	-0.450341
H	-1.711166	-0.290822	1.962544
H	-2.294257	1.107182	-2.987926
H	-3.077068	2.368986	-2.040205
H	-2.171020	-4.619426	-0.341736
H	0.087739	-1.905991	2.096326
H	-1.550131	3.905463	-1.163570
H	-0.427578	-0.227998	-1.335569
H	1.695763	0.317325	-0.208538
H	2.214612	2.626289	0.447528
H	2.454090	4.509243	-1.845729
H	1.420531	6.125466	1.989175
H	4.661486	5.582931	-1.700429
H	3.631552	7.223904	2.116695
H	5.266943	6.944516	0.277702

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	1.955499
F2	C24	1.327962
F3	C24	1.339799
O4	C14	1.407250
O4	C8	1.407371
O5	C24	1.333088
O5	C17	1.389677
O6	C21	1.365766
O6	C25	1.368530
C7	C9	1.524970
C7	C10	1.528877
C7	C11	1.532293
C7	C8	1.530316
C8	H31	1.100202
C8	H32	1.097663
C9	C13	1.396532
C9	C12	1.391587
C10	H34	1.091630
C10	H33	1.091604
C10	H35	1.090199
C11	H37	1.090641
C11	H36	1.092042
C11	H38	1.090950
C12	C15	1.388187
C12	H39	1.080972
C13	H40	1.082680
C13	C16	1.385729
C14	H41	1.092993
C14	H42	1.098298
C14	C18	1.507623
C15	H43	1.082571
C15	C17	1.380575
C16	H44	1.081386
C16	C17	1.384927
C18	C19	1.387108
C18	C20	1.393435
C19	C21	1.390102
C19	H45	1.084280
C20	C22	1.384796
C20	H46	1.082922
C21	C23	1.388043
C22	C23	1.389212
C22	H47	1.082726
C23	H48	1.082541
C25	C26	1.389934
C25	C27	1.387050
C26	C28	1.387015
C26	H49	1.083016
C27	C29	1.388202
C27	H50	1.082907
C28	C30	1.389132
C28	H51	1.082428
C29	C30	1.387638
C29	H52	1.082395
C30	H53	1.082065

Solvation input


CPCM Dielectric	-0.02239541Eh
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	-3928.11574005	Eh
Nuclear Repulsion	3414.75316848	Eh
Electronic Energy	-7342.86890853	Eh
One Electron Energy	-12226.55730667	Eh
Two Electron Energy	4883.68839813	Eh
Potential Energy	-7846.90321292	Eh
Kinetic Energy	3918.78747287	Eh
Virial Ratio	2.00238040
Dispersion correction	-0.029284311	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.76455	44.03029	-0.73426
y	69.28199	-68.04953	1.23245
z	15.98493	-15.75443	0.23050
μ [Debye]			3.69323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11574005	Eh
Final Single Point Energy	-3928.14502436
CPCM Dielectric	-0.02239541	Eh
Nuclear Repulsion	3414.75316848	Eh
Dispersion correction	-0.029284311	Eh

Report data

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