Halfenprox_CONF147_octanol

Title:	Halfenprox_CONF147_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460268
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_CONF147_octanol
Br	2.549249	-2.836060	1.158000
F	2.459522	-0.871881	-0.674322
F	2.926316	-2.797969	-1.496593
O	-4.390015	0.655925	-0.676980
O	0.883254	-2.403273	-1.027634
O	0.370285	3.805955	-0.566477
C	-3.979375	-0.598160	1.336963
C	-4.223274	0.781738	0.716368
C	-2.671371	-1.136280	0.771073
C	-5.170264	-1.511045	1.044904
C	-3.878849	-0.420562	2.855780
C	-1.464916	-0.521710	1.103851
C	-2.615486	-2.189723	-0.136670
C	-3.968862	1.773470	-1.427163
C	-0.255096	-0.913875	0.554907
C	-1.414895	-2.607123	-0.692960
C	-0.241634	-1.958461	-0.354662
C	-2.472587	1.798880	-1.603343
C	-1.699646	2.779224	-0.994810
C	-1.845964	0.800142	-2.346174
C	-0.318152	2.775101	-1.145952
C	-0.468232	0.802606	-2.489830
C	0.308043	1.789656	-1.896133
C	2.133641	-2.170628	-0.637306
C	1.591850	3.571015	0.003509
C	2.596855	4.500063	-0.222872
C	1.814986	2.474651	0.827086
C	3.834847	4.325595	0.380653
C	3.061653	2.301945	1.409060
C	4.076838	3.223822	1.189138
H	-5.119737	1.234682	1.163631
H	-3.380586	1.439904	0.961674
H	-6.075855	-1.082275	1.478414
H	-5.358107	-1.650431	-0.019360
H	-5.032444	-2.498200	1.490223
H	-3.651738	-1.369199	3.344411
H	-4.825530	-0.058349	3.261370
H	-3.109101	0.294631	3.147814
H	-1.448469	0.309916	1.796671
H	-3.515614	-2.709955	-0.433446
H	-4.454651	1.687215	-2.402052
H	-4.315062	2.712573	-0.978447
H	0.635337	-0.375409	0.839617
H	-1.397949	-3.426173	-1.400981
H	-2.170047	3.558598	-0.406065
H	-2.436142	0.025510	-2.820697
H	0.015708	0.032986	-3.077521
H	1.382544	1.786525	-2.028687
H	2.409376	5.354719	-0.860858
H	1.021029	1.766352	1.022650
H	4.616164	5.054307	0.207183
H	3.234411	1.442889	2.044866
H	5.046923	3.086309	1.648276

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	1.959248
F2	C24	1.339519
F3	C24	1.326750
O4	C8	1.408918
O4	C14	1.410337
O5	C24	1.330394
O5	C17	1.384241
O6	C25	1.368321
O6	C21	1.368355
C7	C11	1.532466
C7	C9	1.523378
C7	C10	1.528684
C7	C8	1.532561
C8	H32	1.097033
C8	H31	1.099476
C9	C12	1.394264
C9	C13	1.391712
C10	H34	1.089666
C10	H33	1.091728
C10	H35	1.091686
C11	H38	1.090549
C11	H36	1.090987
C11	H37	1.091745
C12	H39	1.082530
C12	C15	1.385207
C13	C16	1.387480
C13	H40	1.081179
C14	C18	1.506826
C14	H42	1.096866
C14	H41	1.092630
C15	H43	1.078831
C15	C17	1.385156
C16	H44	1.082785
C16	C17	1.382660
C18	C19	1.388821
C18	C20	1.393532
C19	H45	1.084123
C19	C21	1.389743
C20	H46	1.083299
C20	C22	1.385203
C21	C23	1.387802
C22	H47	1.082540
C22	C23	1.389009
C23	H48	1.082651
C25	C26	1.387232
C25	C27	1.389274
C26	H49	1.082872
C26	C28	1.388274
C27	C29	1.386614
C27	H50	1.081804
C28	H51	1.082391
C28	C30	1.387844
C29	C30	1.388821
C29	H52	1.082623
C30	H53	1.082027

Solvation input


CPCM Dielectric	-0.02378772Eh
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	-3928.11299001	Eh
Nuclear Repulsion	3618.30599539	Eh
Electronic Energy	-7546.41898540	Eh
One Electron Energy	-12633.50015062	Eh
Two Electron Energy	5087.08116523	Eh
Potential Energy	-7846.90927987	Eh
Kinetic Energy	3918.79628986	Eh
Virial Ratio	2.00237744
Dispersion correction	-0.034142213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-64.51415	63.67514	-0.83902
y	45.58119	-45.19038	0.39080
z	-1.33082	2.03283	0.70201
μ [Debye]			2.95275

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11299001	Eh
Final Single Point Energy	-3928.14713222
CPCM Dielectric	-0.02378772	Eh
Nuclear Repulsion	3618.30599539	Eh
Dispersion correction	-0.034142213	Eh

Report data

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