Halfenprox_CONF62_octanol

Title:	Halfenprox_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411999
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_CONF62_octanol
Br	2.232988	-3.810663	-0.843709
F	4.045665	-2.034023	0.044657
F	2.897313	-1.339394	-1.631146
O	-3.629766	0.859416	1.396092
O	2.057213	-1.348231	0.430241
O	0.427301	2.960761	-0.872629
C	-3.642127	-1.245618	0.251008
C	-4.086323	0.218823	0.227709
C	-2.118822	-1.289758	0.297335
C	-4.152388	-1.911160	-1.031878
C	-4.285622	-1.957644	1.441359
C	-1.371929	-0.827247	-0.787484
C	-1.416255	-1.745284	1.408827
C	-3.874148	2.239619	1.425446
C	0.013930	-0.829827	-0.784618
C	-0.029153	-1.771605	1.428501
C	0.674571	-1.324300	0.328135
C	-2.964647	3.037736	0.522735
C	-1.666004	2.607627	0.270365
C	-3.411110	4.231974	-0.033716
C	-0.829070	3.378516	-0.524730
C	-2.564373	4.996131	-0.822605
C	-1.265810	4.577313	-1.069525
C	2.818171	-1.983823	-0.459191
C	1.357660	2.588280	0.051339
C	2.496684	1.975371	-0.462161
C	1.244714	2.823723	1.415947
C	3.515479	1.589026	0.392646
C	2.270897	2.418131	2.260452
C	3.406565	1.799161	1.760892
H	-3.695658	0.710819	-0.672997
H	-5.183526	0.269156	0.168607
H	-3.836182	-2.954176	-1.080158
H	-5.243705	-1.895219	-1.061679
H	-3.795953	-1.414373	-1.934816
H	-4.003256	-3.011546	1.474432
H	-5.372557	-1.915702	1.349655
H	-4.026064	-1.513931	2.402230
H	-1.871219	-0.438081	-1.665650
H	-1.939716	-2.101176	2.284861
H	-4.921451	2.466201	1.183926
H	-3.717921	2.556690	2.460762
H	0.546432	-0.443113	-1.642077
H	0.498859	-2.140665	2.298419
H	-1.310154	1.672911	0.686066
H	-4.426944	4.563540	0.146114
H	-2.916952	5.924002	-1.253922
H	-0.601323	5.164387	-1.690923
H	2.581426	1.811962	-1.529084
H	0.377771	3.317706	1.833540
H	4.399864	1.117776	-0.016177
H	2.174740	2.598485	3.323186
H	4.199341	1.487538	2.427842

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	1.956435
F2	C24	1.327827
F3	C24	1.339788
O4	C8	1.408518
O4	C14	1.401979
O5	C17	1.386614
O5	C24	1.331962
O6	C25	1.363095
O6	C21	1.368949
C7	C8	1.530503
C7	C9	1.524648
C7	C10	1.532680
C7	C11	1.529053
C8	H31	1.098158
C8	H32	1.099946
C9	C12	1.395922
C9	C13	1.391589
C10	H35	1.090477
C10	H34	1.091840
C10	H33	1.090963
C11	H36	1.091574
C11	H37	1.091603
C11	H38	1.089736
C12	C15	1.385864
C12	H39	1.082551
C13	H40	1.080790
C13	C16	1.387491
C14	H42	1.093993
C14	H41	1.098415
C14	C18	1.509659
C15	H43	1.080899
C15	C17	1.385341
C16	C17	1.380621
C16	H44	1.082478
C18	C19	1.391100
C18	C20	1.391104
C19	H45	1.083112
C19	C21	1.388130
C20	C22	1.386811
C20	H46	1.083602
C21	C23	1.387320
C22	H47	1.082262
C22	C23	1.386594
C23	H48	1.082744
C25	C27	1.389369
C25	C26	1.391659
C26	H49	1.082686
C26	C28	1.384883
C27	H50	1.081662
C27	C29	1.389513
C28	H51	1.082289
C28	C30	1.388566
C29	H52	1.082209
C29	C30	1.386516
C30	H53	1.081862

Solvation input


CPCM Dielectric	-0.02280241Eh
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	-3928.11564480	Eh
Nuclear Repulsion	3607.02584726	Eh
Electronic Energy	-7535.14149206	Eh
One Electron Energy	-12611.77859508	Eh
Two Electron Energy	5076.63710302	Eh
Potential Energy	-7846.91730640	Eh
Kinetic Energy	3918.80166160	Eh
Virial Ratio	2.00237674
Dispersion correction	-0.033453247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-66.90286	64.74184	-2.16102
y	54.04973	-53.56110	0.48864
z	17.84019	-17.65272	0.18747
μ [Debye]			5.65166

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.1156448	Eh
Final Single Point Energy	-3928.14909805
CPCM Dielectric	-0.02280241	Eh
Nuclear Repulsion	3607.02584726	Eh
Dispersion correction	-0.033453247	Eh

Report data

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