Halfenprox_CONF297_octanol

Title:	Halfenprox_CONF297_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460304
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_CONF297_octanol
Br	4.162530	-2.662425	-1.032540
F	1.912457	-3.825398	-0.136788
F	2.575736	-2.192376	1.075291
O	-3.885621	0.842581	0.235682
O	1.654982	-1.756404	-0.906081
O	0.235626	3.445971	1.545455
C	-3.975603	-1.559723	0.057686
C	-4.478582	-0.211242	-0.475020
C	-2.469751	-1.649695	-0.170973
C	-4.739183	-2.641647	-0.709159
C	-4.320709	-1.709823	1.543224
C	-1.569349	-1.020443	0.691754
C	-1.936240	-2.316554	-1.272873
C	-4.125848	2.116813	-0.301600
C	-0.200384	-1.048493	0.471777
C	-0.568609	-2.373542	-1.500139
C	0.286853	-1.735830	-0.624522
C	-3.231468	3.111937	0.383557
C	-1.896849	2.793350	0.621461
C	-3.718589	4.355743	0.767664
C	-1.063730	3.723656	1.225369
C	-2.875654	5.277483	1.373655
C	-1.544510	4.970775	1.603201
C	2.421927	-2.590317	-0.195859
C	1.054748	2.745858	0.706764
C	2.079248	2.025050	1.309865
C	0.944705	2.787373	-0.678159
C	2.998023	1.347329	0.522892
C	1.864762	2.092727	-1.451715
C	2.895426	1.375555	-0.861307
H	-4.244510	-0.134648	-1.547163
H	-5.574427	-0.174660	-0.382508
H	-4.666230	-2.527293	-1.791901
H	-4.382284	-3.640083	-0.452065
H	-5.799474	-2.597773	-0.455349
H	-3.989972	-2.679089	1.920743
H	-5.402253	-1.653776	1.682413
H	-3.876869	-0.942331	2.175288
H	-1.922529	-0.489033	1.563608
H	-2.582099	-2.817501	-1.980429
H	-3.919744	2.123204	-1.381891
H	-5.177228	2.410986	-0.181860
H	0.463238	-0.522408	1.145469
H	-0.179121	-2.901021	-2.361540
H	-1.512117	1.821547	0.337743
H	-4.759498	4.604078	0.600124
H	-3.258859	6.243925	1.674545
H	-0.883849	5.684331	2.079421
H	2.157473	2.003501	2.389895
H	0.160994	3.356989	-1.160789
H	3.798489	0.795759	0.998944
H	1.776277	2.126589	-2.530030
H	3.611606	0.845941	-1.474991

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	1.932598
F2	C24	1.337338
F3	C24	1.340834
O4	C8	1.402584
O4	C14	1.403584
O5	C24	1.337173
O5	C17	1.396952
O6	C21	1.366708
O6	C25	1.365475
C7	C8	1.534655
C7	C9	1.525769
C7	C11	1.532466
C7	C10	1.530250
C8	H31	1.100067
C8	H32	1.100351
C9	C12	1.396775
C9	C13	1.394101
C10	H34	1.091031
C10	H35	1.091129
C10	H33	1.091205
C11	H37	1.091903
C11	H36	1.091505
C11	H38	1.088826
C12	C15	1.386810
C12	H39	1.080399
C13	H40	1.081072
C13	C16	1.387556
C14	C18	1.503206
C14	H41	1.099795
C14	H42	1.098306
C15	H43	1.082137
C15	C17	1.382644
C16	C17	1.380289
C16	H44	1.082565
C18	C19	1.392589
C18	C20	1.389920
C19	C21	1.387177
C19	H45	1.083012
C20	H46	1.083158
C20	C22	1.388297
C21	C23	1.388961
C22	H47	1.082308
C22	C23	1.385173
C23	H48	1.082784
C25	C27	1.389908
C25	C26	1.390286
C26	H49	1.083074
C26	C28	1.386643
C27	H50	1.082403
C27	C29	1.388318
C28	C30	1.388283
C28	H51	1.082405
C29	C30	1.387511
C29	H52	1.082469
C30	H53	1.081671

Solvation input


CPCM Dielectric	-0.02165629Eh
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	-3928.11294171	Eh
Nuclear Repulsion	3521.35357247	Eh
Electronic Energy	-7449.46651419	Eh
One Electron Energy	-12440.23711449	Eh
Two Electron Energy	4990.77060030	Eh
Potential Energy	-7846.90846833	Eh
Kinetic Energy	3918.79552662	Eh
Virial Ratio	2.00237762
Dispersion correction	-0.031725034	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-89.83353	87.83441	-1.99912
y	41.40532	-41.28456	0.12077
z	9.83694	-10.86656	-1.02962
μ [Debye]			5.72396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11294171	Eh
Final Single Point Energy	-3928.14466675
CPCM Dielectric	-0.02165629	Eh
Nuclear Repulsion	3521.35357247	Eh
Dispersion correction	-0.031725034	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License