Halfenprox_CONF516_octanol

Title:	Halfenprox_CONF516_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412010
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_CONF516_octanol
Br	2.131891	-4.400729	2.587066
F	0.220700	-2.517449	2.701651
F	1.980762	-1.891182	1.658317
O	-3.384771	1.385169	-0.121573
O	0.612157	-3.337196	0.668756
O	1.821063	3.615852	-0.375711
C	-3.136812	-0.008207	-2.065794
C	-3.042507	1.405818	-1.487610
C	-2.149739	-0.897903	-1.318664
C	-2.764021	0.069941	-3.550419
C	-4.576196	-0.512804	-1.964646
C	-0.775901	-0.684555	-1.450208
C	-2.562086	-1.925098	-0.474543
C	-2.871230	2.471588	0.620329
C	0.152971	-1.468619	-0.785361
C	-1.648418	-2.717341	0.207336
C	-0.299079	-2.482578	0.040078
C	-1.390871	2.318294	0.848521
C	-0.484220	3.098380	0.141863
C	-0.923169	1.331378	1.712829
C	0.880897	2.869221	0.275878
C	0.439118	1.136070	1.867984
C	1.348670	1.890734	1.140140
C	1.145060	-2.926209	1.824390
C	1.595442	4.099428	-1.634232
C	2.100833	5.361418	-1.916595
C	0.953438	3.359254	-2.620894
C	1.961669	5.885764	-3.193414
C	0.809329	3.902836	-3.889638
C	1.308642	5.164716	-4.183346
H	-2.024410	1.785125	-1.640629
H	-3.716111	2.076580	-2.040402
H	-1.771163	0.490987	-3.714571
H	-2.784773	-0.919168	-4.010478
H	-3.474787	0.699888	-4.088987
H	-4.678771	-1.513609	-2.388475
H	-5.236154	0.147959	-2.529664
H	-4.950734	-0.545093	-0.941703
H	-0.402333	0.109344	-2.084822
H	-3.613224	-2.133054	-0.332828
H	-3.086796	3.428612	0.128365
H	-3.404385	2.469939	1.573290
H	1.211195	-1.295718	-0.930329
H	-1.991420	-3.520541	0.846968
H	-0.851711	3.878011	-0.515251
H	-1.623954	0.718941	2.267467
H	0.802359	0.385063	2.555339
H	2.413898	1.727893	1.247155
H	2.605155	5.924640	-1.141253
H	0.571038	2.367389	-2.412519
H	2.360693	6.868565	-3.409383
H	0.305655	3.326913	-4.655412
H	1.193805	5.579564	-5.176052

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	1.931248
F2	C24	1.338325
F3	C24	1.340619
O4	C8	1.408413
O4	C14	1.412250
O5	C17	1.398556
O5	C24	1.337305
O6	C25	1.366977
O6	C21	1.365993
C7	C10	1.532707
C7	C11	1.528619
C7	C9	1.524492
C7	C8	1.530574
C8	H31	1.097183
C8	H32	1.099656
C9	C12	1.396514
C9	C13	1.392013
C10	H33	1.090868
C10	H34	1.091064
C10	H35	1.091823
C11	H37	1.091512
C11	H36	1.091679
C11	H38	1.089832
C12	C15	1.385489
C12	H39	1.082850
C13	H40	1.080842
C13	C16	1.388307
C14	H41	1.097448
C14	H42	1.091967
C14	C18	1.505667
C15	C17	1.383406
C15	H43	1.082011
C16	H44	1.082548
C16	C17	1.379784
C18	C19	1.389214
C18	C20	1.392759
C19	C21	1.390690
C19	H45	1.083823
C20	H46	1.083421
C20	C22	1.384935
C21	C23	1.386794
C22	H47	1.080931
C22	C23	1.388006
C23	H48	1.082904
C25	C27	1.390514
C25	C26	1.388441
C26	H49	1.082920
C26	C28	1.387289
C27	H50	1.083257
C27	C29	1.387790
C28	C30	1.387919
C28	H51	1.082479
C29	C30	1.388495
C29	H52	1.082490
C30	H53	1.082013

Solvation input


CPCM Dielectric	-0.02478551Eh
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	-3928.11299504	Eh
Nuclear Repulsion	3496.24495628	Eh
Electronic Energy	-7424.35795132	Eh
One Electron Energy	-12389.35164728	Eh
Two Electron Energy	4964.99369596	Eh
Potential Energy	-7846.92673242	Eh
Kinetic Energy	3918.81373738	Eh
Virial Ratio	2.00237298
Dispersion correction	-0.032429547	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-51.94734	50.95492	-0.99242
y	75.20462	-74.27319	0.93142
z	-59.30216	57.90618	-1.39598
μ [Debye]			4.95566

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11299504	Eh
Final Single Point Energy	-3928.14542459
CPCM Dielectric	-0.02478551	Eh
Nuclear Repulsion	3496.24495628	Eh
Dispersion correction	-0.032429547	Eh

Report data

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