Halfenprox_CONF247_water

Title:	Halfenprox_CONF247_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418777
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_CONF247_water
Br	2.224866	-3.120595	-2.420705
F	4.046283	-1.724826	-1.023496
F	2.597010	-0.490970	-2.013199
O	-3.583292	0.769147	0.735180
O	2.118807	-1.566582	-0.123521
O	0.736766	3.386809	0.393293
C	-3.508590	-1.628036	0.818407
C	-4.196742	-0.394270	0.233045
C	-2.007166	-1.579023	0.557083
C	-4.090968	-2.854937	0.107116
C	-3.832694	-1.720924	2.311143
C	-1.081499	-2.037112	1.491703
C	-1.504517	-1.110823	-0.656495
C	-3.953426	1.948971	0.064281
C	0.279268	-2.038874	1.227035
C	-0.145991	-1.075945	-0.934467
C	0.740656	-1.556698	0.015995
C	-2.911770	3.007679	0.295710
C	-1.561036	2.673368	0.280174
C	-3.285934	4.335611	0.474699
C	-0.607115	3.663822	0.459654
C	-2.320456	5.319301	0.632560
C	-0.973679	4.989319	0.639196
C	2.751471	-1.609577	-1.292777
C	1.293468	2.387905	1.145298
C	0.711611	1.876036	2.299028
C	2.537773	1.933315	0.721586
C	1.389823	0.904360	3.023676
C	3.207801	0.975839	1.466071
C	2.636426	0.450748	2.617796
H	-4.147914	-0.407255	-0.863827
H	-5.263036	-0.424153	0.495654
H	-5.172355	-2.909829	0.250496
H	-3.896170	-2.826749	-0.966252
H	-3.656106	-3.773893	0.502133
H	-3.500115	-2.665472	2.742283
H	-4.913124	-1.669424	2.454671
H	-3.380407	-0.913575	2.888361
H	-1.406072	-2.412370	2.451960
H	-2.173897	-0.745176	-1.424208
H	-4.038808	1.762419	-1.015081
H	-4.935307	2.307630	0.397446
H	0.978592	-2.409646	1.965125
H	0.174170	-0.666734	-1.881379
H	-1.251169	1.647002	0.121908
H	-4.335671	4.601648	0.490119
H	-2.617651	6.350610	0.769631
H	-0.215447	5.749800	0.775114
H	-0.251686	2.225501	2.646078
H	2.982017	2.342295	-0.177190
H	0.932889	0.505193	3.919758
H	4.178792	0.631418	1.134744
H	3.156780	-0.303852	3.192022

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	1.957731
F2	C24	1.327529
F3	C24	1.339458
O4	C14	1.406801
O4	C8	1.407835
O5	C17	1.385230
O5	C24	1.330140
O6	C21	1.373738
O6	C25	1.368663
C7	C9	1.524784
C7	C11	1.530337
C7	C10	1.533097
C7	C8	1.529176
C8	H32	1.098562
C8	H31	1.098035
C9	C13	1.394503
C9	C12	1.392918
C10	H35	1.090699
C10	H34	1.091265
C10	H33	1.092231
C11	H36	1.090257
C11	H37	1.091138
C11	H38	1.090668
C12	C15	1.386268
C12	H39	1.080861
C13	H40	1.082197
C13	C16	1.387111
C14	H42	1.097144
C14	C18	1.503153
C14	H41	1.098687
C15	H43	1.082267
C15	C17	1.382747
C16	H44	1.080092
C16	C17	1.385873
C18	C19	1.391577
C18	C20	1.391201
C19	H45	1.083740
C19	C21	1.386787
C20	C22	1.387341
C20	H46	1.083033
C21	C23	1.386920
C22	H47	1.081994
C22	C23	1.386629
C23	H48	1.082461
C25	C26	1.389842
C25	C27	1.390855
C26	H49	1.081901
C26	C28	1.388971
C27	H50	1.082781
C27	C29	1.385625
C28	H51	1.082167
C28	C30	1.387271
C29	H52	1.082232
C29	C30	1.388762
C30	H53	1.081631

Solvation input


CPCM Dielectric	-0.02886442Eh
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	-3928.09897855	Eh
Nuclear Repulsion	3598.29837148	Eh
Electronic Energy	-7526.39735004	Eh
One Electron Energy	-12594.66202783	Eh
Two Electron Energy	5068.26467780	Eh
Potential Energy	-7846.88250338	Eh
Kinetic Energy	3918.78352482	Eh
Virial Ratio	2.00237713
Dispersion correction	-0.033139417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.01633	64.61346	-2.40287
y	37.60128	-37.99081	-0.38953
z	44.83623	-44.69041	0.14582
μ [Debye]			6.19842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09897855	Eh
Final Single Point Energy	-3928.13211797
CPCM Dielectric	-0.02886442	Eh
Nuclear Repulsion	3598.29837148	Eh
Dispersion correction	-0.033139417	Eh

Report data

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