Halfenprox_CONF73_water

Title:	Halfenprox_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418734
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_CONF73_water
Br	2.816634	-2.700577	0.960304
F	3.733797	-2.200682	-1.512266
F	2.142515	-3.650539	-1.447232
O	-4.346900	0.693084	-0.838992
O	1.732194	-1.472402	-1.287412
O	0.356620	3.884506	0.792955
C	-3.689372	-1.322064	0.469961
C	-4.170377	0.140261	0.449664
C	-2.244154	-1.420489	0.000638
C	-4.636728	-2.179076	-0.365604
C	-3.775976	-1.796694	1.926864
C	-1.245633	-0.721860	0.683646
C	-1.863823	-2.163700	-1.113552
C	-3.227466	1.320681	-1.431915
C	0.073933	-0.748877	0.269222
C	-0.542704	-2.211182	-1.541870
C	0.412742	-1.503026	-0.840621
C	-2.742333	2.529594	-0.673303
C	-1.404041	2.615018	-0.306331
C	-3.616044	3.561699	-0.345617
C	-0.935892	3.736289	0.368602
C	-3.140916	4.672883	0.335205
C	-1.804112	4.771332	0.691824
C	2.556988	-2.473849	-0.964052
C	1.335289	2.999413	0.402310
C	1.664847	2.828515	-0.936295
C	2.032461	2.331283	1.397488
C	2.696733	1.964254	-1.273784
C	3.071455	1.477918	1.046850
C	3.401656	1.285587	-0.286944
H	-5.155063	0.170095	0.925092
H	-3.508631	0.763392	1.062983
H	-4.377746	-3.237177	-0.300036
H	-5.656440	-2.070755	0.008096
H	-4.643740	-1.904609	-1.420566
H	-3.423809	-2.824949	2.019218
H	-4.809947	-1.766500	2.275793
H	-3.182451	-1.179280	2.602528
H	-1.493423	-0.117901	1.547588
H	-2.597737	-2.715119	-1.683956
H	-2.396740	0.625199	-1.583362
H	-3.562978	1.627381	-2.425474
H	0.822946	-0.170082	0.794454
H	-0.280557	-2.777465	-2.425724
H	-0.743308	1.794500	-0.552503
H	-4.660233	3.505917	-0.626547
H	-3.814808	5.481089	0.587669
H	-1.438474	5.640952	1.223101
H	1.122913	3.359709	-1.708956
H	1.767542	2.479642	2.436796
H	2.951232	1.824689	-2.316295
H	3.618123	0.959012	1.823367
H	4.207981	0.616863	-0.557416

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	1.954985
F2	C24	1.326664
F3	C24	1.337853
O4	C8	1.413297
O4	C14	1.413707
O5	C17	1.393382
O5	C24	1.337065
O6	C21	1.368441
O6	C25	1.376149
C7	C8	1.539536
C7	C11	1.534712
C7	C10	1.526474
C7	C9	1.522697
C8	H32	1.096522
C8	H31	1.093859
C9	C13	1.392276
C9	C12	1.397006
C10	H34	1.091420
C10	H35	1.090104
C10	H33	1.091306
C11	H36	1.090807
C11	H37	1.091677
C11	H38	1.090868
C12	C15	1.383377
C12	H39	1.082849
C13	H40	1.080765
C13	C16	1.389628
C14	C18	1.507421
C14	H41	1.093955
C14	H42	1.092608
C15	C17	1.383938
C15	H43	1.082540
C16	C17	1.380620
C16	H44	1.081941
C18	C20	1.391398
C18	C19	1.390321
C19	C21	1.389945
C19	H45	1.081859
C20	C22	1.387082
C20	H46	1.082758
C21	C23	1.389098
C22	C23	1.387052
C22	H47	1.082158
C23	H48	1.082675
C25	C27	1.386660
C25	C26	1.389128
C26	C28	1.387672
C26	H49	1.082989
C27	H50	1.082753
C27	C29	1.389492
C28	C30	1.389733
C28	H51	1.082163
C29	C30	1.387455
C29	H52	1.082168
C30	H53	1.081900

Solvation input


CPCM Dielectric	-0.02464181Eh
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	-3928.09698090	Eh
Nuclear Repulsion	3621.69333323	Eh
Electronic Energy	-7549.79031413	Eh
One Electron Energy	-12639.76478050	Eh
Two Electron Energy	5089.97446637	Eh
Potential Energy	-7846.87849344	Eh
Kinetic Energy	3918.78151254	Eh
Virial Ratio	2.00237713
Dispersion correction	-0.034869940	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-70.27404	69.51289	-0.76116
y	40.67426	-40.88709	-0.21283
z	-4.07567	4.38413	0.30845
μ [Debye]			2.15649

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.0969809	Eh
Final Single Point Energy	-3928.13185084
CPCM Dielectric	-0.02464181	Eh
Nuclear Repulsion	3621.69333323	Eh
Dispersion correction	-0.034869940	Eh

Report data

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