Halfenprox_CONF62_water

Title:	Halfenprox_CONF62_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460443
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_CONF62_water
Br	2.247200	-3.749498	-0.846691
F	4.053109	-1.963155	0.039315
F	2.890932	-1.272327	-1.627629
O	-3.648641	0.867960	1.415136
O	2.060644	-1.297385	0.439722
O	0.429096	2.940842	-0.870465
C	-3.639256	-1.234327	0.258249
C	-4.094460	0.226260	0.239635
C	-2.116256	-1.265552	0.304503
C	-4.145718	-1.898162	-1.026714
C	-4.276412	-1.958045	1.444930
C	-1.372742	-0.816003	-0.788356
C	-1.411312	-1.693021	1.425917
C	-3.884276	2.253135	1.430618
C	0.013145	-0.809403	-0.785552
C	-0.023972	-1.709512	1.446582
C	0.675693	-1.279586	0.336756
C	-2.969558	3.034689	0.519960
C	-1.669962	2.600073	0.278322
C	-3.415461	4.219627	-0.056309
C	-0.831514	3.360632	-0.524693
C	-2.566748	4.972610	-0.853900
C	-1.266841	4.551138	-1.088774
C	2.823153	-1.922432	-0.458589
C	1.357292	2.549353	0.053698
C	2.510367	1.974201	-0.472191
C	1.227341	2.731699	1.424889
C	3.529085	1.575398	0.377078
C	2.252803	2.311092	2.263680
C	3.404083	1.732013	1.751711
H	-3.700546	0.724651	-0.655518
H	-5.190941	0.269328	0.175600
H	-3.817591	-2.936945	-1.079974
H	-5.236868	-1.893492	-1.050904
H	-3.797775	-1.391737	-1.927375
H	-3.983015	-3.008794	1.470361
H	-5.363084	-1.924079	1.351981
H	-4.020096	-1.519670	2.408821
H	-1.874969	-0.445950	-1.673038
H	-1.932503	-2.037421	2.308029
H	-4.929147	2.482282	1.185066
H	-3.726144	2.579417	2.461998
H	0.543348	-0.434220	-1.649516
H	0.506109	-2.058663	2.323342
H	-1.316812	1.670225	0.707232
H	-4.432494	4.551039	0.114709
H	-2.918499	5.892913	-1.301230
H	-0.601146	5.129001	-1.716993
H	2.605680	1.848499	-1.543506
H	0.349098	3.195494	1.852766
H	4.424055	1.133476	-0.041113
H	2.143495	2.449129	3.331579
H	4.195877	1.409472	2.414310

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	1.954614
F2	C24	1.327539
F3	C24	1.339360
O4	C8	1.411501
O4	C14	1.405160
O5	C17	1.388887
O5	C24	1.333816
O6	C25	1.367073
O6	C21	1.372924
C7	C8	1.529991
C7	C9	1.524022
C7	C10	1.532420
C7	C11	1.529035
C8	H31	1.097661
C8	H32	1.099193
C9	C12	1.396155
C9	C13	1.391850
C10	H35	1.090285
C10	H34	1.091428
C10	H33	1.090676
C11	H36	1.091239
C11	H37	1.091169
C11	H38	1.089475
C12	C15	1.385906
C12	H39	1.082513
C13	H40	1.080913
C13	C16	1.387592
C14	H42	1.093257
C14	H41	1.097524
C14	C18	1.508918
C15	H43	1.080884
C15	C17	1.385502
C16	C17	1.380609
C16	H44	1.082405
C18	C19	1.391485
C18	C20	1.391040
C19	H45	1.083188
C19	C21	1.387904
C20	C22	1.386884
C20	H46	1.083253
C21	C23	1.387444
C22	H47	1.082031
C22	C23	1.386565
C23	H48	1.082467
C25	C27	1.389353
C25	C26	1.391740
C26	H49	1.082867
C26	C28	1.384951
C27	H50	1.081432
C27	C29	1.389983
C28	H51	1.082197
C28	C30	1.389161
C29	H52	1.082317
C29	C30	1.386683
C30	H53	1.081669

Solvation input


CPCM Dielectric	-0.02700820Eh
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	-3928.10037136	Eh
Nuclear Repulsion	3618.64276171	Eh
Electronic Energy	-7546.74313307	Eh
One Electron Energy	-12635.28788996	Eh
Two Electron Energy	5088.54475689	Eh
Potential Energy	-7846.88993410	Eh
Kinetic Energy	3918.78956273	Eh
Virial Ratio	2.00237594
Dispersion correction	-0.033854721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.04399	64.80441	-2.23958
y	53.06267	-52.57635	0.48632
z	17.84326	-17.69493	0.14832
μ [Debye]			5.83742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.10037136	Eh
Final Single Point Energy	-3928.13422609
CPCM Dielectric	-0.0270082	Eh
Nuclear Repulsion	3618.64276171	Eh
Dispersion correction	-0.033854721	Eh

Report data

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