Halfenprox_CONF580_octanol

Title:	Halfenprox_CONF580_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418821
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_CONF580_octanol
Br	1.305293	-3.947168	-2.517034
F	2.886655	-5.423954	-0.918035
F	3.283773	-3.315949	-0.820713
O	-3.534023	1.587130	0.703437
O	1.544828	-4.221978	0.231640
O	0.090426	5.200053	0.374179
C	-2.321540	-0.270028	1.635094
C	-2.644243	0.544943	0.375398
C	-1.305535	-1.330843	1.224019
C	-3.606046	-0.885584	2.188591
C	-1.705753	0.629561	2.716744
C	-1.584098	-2.694689	1.249772
C	-0.028497	-0.947030	0.810011
C	-3.894763	2.395360	-0.383501
C	-0.631601	-3.635971	0.885322
C	0.942472	-1.869022	0.454229
C	0.625593	-3.217304	0.495765
C	-2.797411	3.312664	-0.869609
C	-1.831159	3.797340	0.004986
C	-2.783995	3.723674	-2.199045
C	-0.858066	4.672262	-0.460641
C	-1.824415	4.619795	-2.645153
C	-0.847953	5.093359	-1.781859
C	2.305838	-4.231658	-0.862500
C	0.760088	4.388037	1.246529
C	1.176657	3.107923	0.898915
C	1.068638	4.917645	2.492311
C	1.898923	2.358235	1.816783
C	1.798363	4.158986	3.395894
C	2.210505	2.875008	3.067205
H	-1.719265	0.947465	-0.056897
H	-3.092601	-0.112808	-0.383926
H	-4.122533	-1.502892	1.451082
H	-3.406607	-1.504191	3.065434
H	-4.299280	-0.104905	2.500183
H	-2.430839	1.353783	3.088601
H	-0.841743	1.187747	2.353031
H	-1.377317	0.032787	3.569478
H	-2.555425	-3.054759	1.558268
H	0.238045	0.101464	0.773358
H	-4.259304	1.789681	-1.224204
H	-4.740798	3.000806	-0.045335
H	-0.867461	-4.692104	0.915048
H	1.924663	-1.515879	0.173229
H	-1.836689	3.497449	1.046317
H	-3.529485	3.343461	-2.887557
H	-1.822301	4.940012	-3.679112
H	-0.084887	5.779297	-2.127604
H	0.952333	2.697952	-0.078060
H	0.743768	5.918771	2.747123
H	2.224731	1.361716	1.546494
H	2.038809	4.575733	4.365557
H	2.773832	2.283629	3.776848

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	1.954356
F2	C24	1.327404
F3	C24	1.340383
O4	C14	1.401714
O4	C8	1.409068
O5	C24	1.332806
O5	C17	1.387128
O6	C21	1.369352
O6	C25	1.367045
C7	C11	1.535715
C7	C10	1.528144
C7	C8	1.534649
C7	C9	1.525312
C8	H31	1.097491
C8	H32	1.100106
C9	C12	1.392242
C9	C13	1.396260
C10	H35	1.089552
C10	H34	1.091469
C10	H33	1.091672
C11	H38	1.091405
C11	H36	1.090195
C11	H37	1.091042
C12	H39	1.080878
C12	C15	1.387835
C13	C16	1.385435
C13	H40	1.082464
C14	H42	1.093936
C14	C18	1.510606
C14	H41	1.098416
C15	C17	1.381149
C15	H43	1.082557
C16	C17	1.385641
C16	H44	1.080912
C18	C20	1.391585
C18	C19	1.390493
C19	C21	1.388959
C19	H45	1.083668
C20	C22	1.386665
C20	H46	1.083682
C21	C23	1.386738
C22	H47	1.082411
C22	C23	1.386729
C23	H48	1.082737
C25	C26	1.390344
C25	C27	1.388402
C26	C28	1.387870
C26	H49	1.082995
C27	C29	1.387272
C27	H50	1.082923
C28	C30	1.388414
C28	H51	1.082708
C29	H52	1.082469
C29	C30	1.387983
C30	H53	1.081970

Solvation input


CPCM Dielectric	-0.02198726Eh
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	-3928.11485351	Eh
Nuclear Repulsion	3401.05157092	Eh
Electronic Energy	-7329.16642443	Eh
One Electron Energy	-12198.09000327	Eh
Two Electron Energy	4868.92357884	Eh
Potential Energy	-7846.89008777	Eh
Kinetic Energy	3918.77523426	Eh
Virial Ratio	2.00238330
Dispersion correction	-0.029962745	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-45.43815	44.42096	-1.01719
y	73.92246	-73.69515	0.22731
z	46.08992	-46.06602	0.02390
μ [Debye]			2.64995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11485351	Eh
Final Single Point Energy	-3928.14481625
CPCM Dielectric	-0.02198726	Eh
Nuclear Repulsion	3401.05157092	Eh
Dispersion correction	-0.029962745	Eh

Report data

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