Halfenprox_CONF321_octanol

Title:	Halfenprox_CONF321_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460312
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_CONF321_octanol
Br	0.790325	-4.954239	0.997169
F	0.838053	-3.259098	3.077894
F	2.749076	-3.509365	2.138918
O	-3.307762	1.652490	-0.119886
O	1.337052	-2.237013	1.164464
O	2.173779	3.006666	-1.170782
C	-3.311380	-0.313238	-1.515051
C	-3.206470	1.214707	-1.456218
C	-2.106555	-0.894076	-0.786118
C	-3.301962	-0.731927	-2.989561
C	-4.639868	-0.765132	-0.908322
C	-0.825060	-0.749542	-1.323686
C	-2.209853	-1.525767	0.447275
C	-2.557059	2.805765	0.190135
C	0.295187	-1.229018	-0.670683
C	-1.096636	-2.000702	1.131653
C	0.151605	-1.852024	0.557720
C	-1.098645	2.491219	0.405680
C	-0.136083	2.945225	-0.485881
C	-0.712015	1.700404	1.487272
C	1.203089	2.624063	-0.285690
C	0.622113	1.381151	1.673634
C	1.590324	1.845266	0.792011
C	1.455101	-3.346687	1.891686
C	2.164602	4.275813	-1.680214
C	2.469704	4.423479	-3.025828
C	1.918025	5.387637	-0.883177
C	2.530630	5.695795	-3.576536
C	1.973715	6.652782	-1.449591
C	2.277748	6.814480	-2.794993
H	-2.258683	1.527749	-1.911476
H	-4.009817	1.662410	-2.058420
H	-4.180304	-0.335682	-3.502643
H	-2.424745	-0.371016	-3.527598
H	-3.326026	-1.818374	-3.085106
H	-4.740022	-1.851649	-0.940444
H	-5.468180	-0.345273	-1.482239
H	-4.773187	-0.450344	0.126315
H	-0.681215	-0.249830	-2.273069
H	-3.173949	-1.656189	0.918328
H	-2.668498	3.577236	-0.581532
H	-2.986412	3.210892	1.109532
H	1.278196	-1.108959	-1.107834
H	-1.241264	-2.455168	2.101162
H	-0.434887	3.548663	-1.335579
H	-1.455586	1.337425	2.186363
H	0.920363	0.769961	2.515798
H	2.635082	1.600473	0.937453
H	2.661834	3.548520	-3.634200
H	1.690949	5.274464	0.169729
H	2.769801	5.808685	-4.626093
H	1.783069	7.518474	-0.828515
H	2.321399	7.804718	-3.228852

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	1.956096
F2	C24	1.339966
F3	C24	1.327388
O4	C14	1.410571
O4	C8	1.409857
O5	C24	1.331977
O5	C17	1.386232
O6	C25	1.367603
O6	C21	1.368215
C7	C8	1.532672
C7	C11	1.528793
C7	C10	1.532830
C7	C9	1.523259
C8	H32	1.099296
C8	H31	1.097067
C9	C13	1.389591
C9	C12	1.397175
C10	H33	1.091672
C10	H34	1.090528
C10	H35	1.090906
C11	H38	1.089651
C11	H37	1.091679
C11	H36	1.091596
C12	H39	1.082465
C12	C15	1.382485
C13	H40	1.080917
C13	C16	1.390392
C14	H42	1.092594
C14	C18	1.507438
C14	H41	1.096839
C15	H43	1.082507
C15	C17	1.384820
C16	H44	1.080465
C16	C17	1.381886
C18	C20	1.394529
C18	C19	1.388354
C19	H45	1.084162
C19	C21	1.391619
C20	H46	1.083227
C20	C22	1.384395
C21	C23	1.384888
C22	H47	1.082472
C22	C23	1.389278
C23	H48	1.082865
C25	C27	1.390043
C25	C26	1.387649
C26	C28	1.387724
C26	H49	1.082859
C27	C29	1.387270
C27	H50	1.083043
C28	H51	1.082366
C28	C30	1.387881
C29	H52	1.082360
C29	C30	1.388772
C30	H53	1.081994

Solvation input


CPCM Dielectric	-0.02335791Eh
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	-3928.11379195	Eh
Nuclear Repulsion	3474.84294673	Eh
Electronic Energy	-7402.95673868	Eh
One Electron Energy	-12346.98192756	Eh
Two Electron Energy	4944.02518888	Eh
Potential Energy	-7846.91328941	Eh
Kinetic Energy	3918.79949746	Eh
Virial Ratio	2.00237682
Dispersion correction	-0.031713934	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-37.31709	36.22053	-1.09656
y	86.73188	-85.36428	1.36760
z	-35.99115	34.93499	-1.05616
μ [Debye]			5.20184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11379195	Eh
Final Single Point Energy	-3928.14550588
CPCM Dielectric	-0.02335791	Eh
Nuclear Repulsion	3474.84294673	Eh
Dispersion correction	-0.031713934	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License