Halfenprox_CONF35_water

Title:	Halfenprox_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460417
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_CONF35_water
Br	2.578661	-3.712610	-0.144857
F	2.883540	-1.551918	1.428195
F	4.025218	-1.468771	-0.387154
O	-3.596809	0.668329	1.365192
O	1.937447	-1.034731	-0.517694
O	0.167550	3.079434	-1.139167
C	-3.748210	-1.219399	-0.111663
C	-4.186439	0.221246	0.163377
C	-2.226847	-1.238816	-0.200535
C	-4.381007	-1.650366	-1.438505
C	-4.282183	-2.142917	0.984380
C	-1.572694	-0.679137	-1.300294
C	-1.429612	-1.734242	0.824670
C	-3.793739	2.035607	1.622245
C	-0.192218	-0.637615	-1.382058
C	-0.041008	-1.688492	0.775307
C	0.568848	-1.147474	-0.341667
C	-3.002344	2.945292	0.715147
C	-1.747471	2.565262	0.247037
C	-3.519980	4.186454	0.361305
C	-1.026717	3.433476	-0.560823
C	-2.785118	5.049839	-0.437549
C	-1.532297	4.680333	-0.900925
C	2.836991	-1.787338	0.111181
C	1.243973	2.636317	-0.424273
C	2.337276	2.244220	-1.192102
C	1.312526	2.599563	0.962330
C	3.496328	1.812172	-0.570528
C	2.479195	2.147982	1.569441
C	3.573221	1.752301	0.815478
H	-3.893775	0.859268	-0.680701
H	-5.282403	0.266512	0.236304
H	-4.083354	-2.667097	-1.697932
H	-5.469475	-1.633892	-1.359235
H	-4.108106	-0.999406	-2.269120
H	-3.953692	-1.865105	1.985233
H	-3.979643	-3.176963	0.810593
H	-5.373094	-2.115486	0.983915
H	-2.140060	-0.258552	-2.120213
H	-1.876372	-2.169590	1.707098
H	-4.857239	2.301526	1.566857
H	-3.480921	2.199724	2.656882
H	0.291271	-0.209090	-2.250604
H	0.512698	-2.070260	1.620451
H	-1.341539	1.592717	0.498132
H	-4.505896	4.474537	0.705405
H	-3.193330	6.013800	-0.711103
H	-0.958104	5.343372	-1.535211
H	2.275693	2.284420	-2.272493
H	0.483010	2.917304	1.578967
H	4.340547	1.512033	-1.177266
H	2.524799	2.115225	2.650152
H	4.476075	1.406877	1.300671

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	1.959327
F2	C24	1.338699
F3	C24	1.327293
O4	C8	1.411349
O4	C14	1.405100
O5	C17	1.384471
O5	C24	1.330819
O6	C25	1.366057
O6	C21	1.373354
C7	C8	1.530735
C7	C9	1.524080
C7	C11	1.529485
C7	C10	1.531886
C8	H31	1.097812
C8	H32	1.099320
C9	C12	1.396648
C9	C13	1.389991
C10	H33	1.090707
C10	H34	1.091475
C10	H35	1.090021
C11	H36	1.089400
C11	H38	1.091256
C11	H37	1.091322
C12	H39	1.082157
C12	C15	1.383518
C13	C16	1.390234
C13	H40	1.080649
C14	H41	1.097640
C14	C18	1.508860
C14	H42	1.093281
C15	H43	1.082482
C15	C17	1.386215
C16	H44	1.080095
C16	C17	1.382843
C18	C19	1.392213
C18	C20	1.390552
C19	H45	1.083362
C19	C21	1.387775
C20	H46	1.083248
C20	C22	1.386948
C21	C23	1.387780
C22	C23	1.385934
C22	H47	1.081984
C23	H48	1.082422
C25	C27	1.388783
C25	C26	1.392341
C26	H49	1.082891
C26	C28	1.384349
C27	C29	1.390549
C27	H50	1.081341
C28	C30	1.389428
C28	H51	1.082091
C29	H52	1.082169
C29	C30	1.386332
C30	H53	1.081608

Solvation input


CPCM Dielectric	-0.02630786Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.09877268	Eh
Nuclear Repulsion	3620.41895192	Eh
Electronic Energy	-7548.51772460	Eh
One Electron Energy	-12638.87474513	Eh
Two Electron Energy	5090.35702052	Eh
Potential Energy	-7846.88148723	Eh
Kinetic Energy	3918.78271455	Eh
Virial Ratio	2.00237728
Dispersion correction	-0.034034501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-71.47937	69.33036	-2.14900
y	52.46835	-51.98114	0.48721
z	2.26148	-2.17003	0.09145
μ [Debye]			5.60577

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09877268	Eh
Final Single Point Energy	-3928.13280718
CPCM Dielectric	-0.02630786	Eh
Nuclear Repulsion	3620.41895192	Eh
Dispersion correction	-0.034034501	Eh

Report data

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