Halfenprox_CONF611_water

Title:	Halfenprox_CONF611_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411922
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_CONF611_water
Br	3.083951	-2.823515	1.109838
F	3.000391	-2.065229	-1.455167
F	3.635877	-4.100763	-1.191701
O	-4.095752	1.244606	0.900798
O	1.539634	-3.693007	-1.031718
O	0.226446	4.453855	-0.564945
C	-3.290185	-0.931873	0.258355
C	-2.920453	0.500393	0.665154
C	-1.980172	-1.651550	-0.048640
C	-4.172501	-0.919437	-0.998048
C	-4.064977	-1.607161	1.390019
C	-1.512192	-2.714961	0.719641
C	-1.207241	-1.262080	-1.146142
C	-3.867079	2.558850	1.370535
C	-0.330156	-3.373473	0.407813
C	-0.026004	-1.907391	-1.477422
C	0.402155	-2.960413	-0.687205
C	-3.174992	3.410056	0.340771
C	-1.801622	3.596831	0.417823
C	-3.878271	3.928657	-0.743448
C	-1.131845	4.261784	-0.600470
C	-3.206292	4.626941	-1.735038
C	-1.827705	4.786016	-1.678973
C	2.755505	-3.196587	-0.784792
C	1.032509	3.451362	-0.082506
C	2.122542	3.832267	0.686893
C	0.809347	2.111632	-0.382653
C	2.996745	2.863337	1.159785
C	1.683747	1.153819	0.109015
C	2.778216	1.521296	0.880969
H	-2.292304	0.478007	1.567961
H	-2.322199	0.962217	-0.130057
H	-3.724565	-0.353289	-1.815595
H	-4.348219	-1.935944	-1.352940
H	-5.145787	-0.475924	-0.788100
H	-3.515413	-1.594169	2.332719
H	-4.297919	-2.645228	1.148464
H	-5.013196	-1.098090	1.558756
H	-2.067923	-3.061643	1.579040
H	-1.529379	-0.445067	-1.779134
H	-4.849758	2.969230	1.608383
H	-3.279865	2.540245	2.297029
H	0.001244	-4.209943	1.008996
H	0.528576	-1.599735	-2.353602
H	-1.257975	3.199100	1.266911
H	-4.950348	3.788956	-0.810519
H	-3.753639	5.038482	-2.572976
H	-1.298828	5.310637	-2.464413
H	2.285661	4.879073	0.910840
H	-0.033728	1.808566	-0.991636
H	3.846807	3.163566	1.758384
H	1.502951	0.111884	-0.122294
H	3.456979	0.768846	1.259645

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	1.958745
F2	C24	1.337663
F3	C24	1.325958
O4	C8	1.410925
O4	C14	1.414278
O5	C24	1.336319
O5	C17	1.396152
O6	C25	1.373855
O6	C21	1.372264
C7	C8	1.534136
C7	C11	1.528718
C7	C9	1.525882
C7	C10	1.535313
C8	H32	1.097064
C8	H31	1.100060
C9	C12	1.392876
C9	C13	1.397720
C10	H33	1.090666
C10	H35	1.089985
C10	H34	1.090922
C11	H36	1.091271
C11	H38	1.089378
C11	H37	1.090960
C12	C15	1.388555
C12	H39	1.080552
C13	C16	1.386179
C13	H40	1.082572
C14	C18	1.504643
C14	H42	1.097068
C14	H41	1.091165
C15	C17	1.380566
C15	H43	1.082095
C16	H44	1.081620
C16	C17	1.384420
C18	C19	1.388152
C18	C20	1.392508
C19	C21	1.388411
C19	H45	1.083832
C20	C22	1.386509
C20	H46	1.083219
C21	C23	1.386438
C22	C23	1.388867
C22	H47	1.082171
C23	H48	1.082522
C25	C26	1.387529
C25	C27	1.390959
C26	H49	1.082849
C26	C28	1.388050
C27	C29	1.386982
C27	H50	1.083275
C28	C30	1.388008
C28	H51	1.082157
C29	C30	1.388818
C29	H52	1.082506
C30	H53	1.081802

Solvation input


CPCM Dielectric	-0.02602016Eh
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	-3928.09919956	Eh
Nuclear Repulsion	3506.88107568	Eh
Electronic Energy	-7434.98027524	Eh
One Electron Energy	-12409.77301390	Eh
Two Electron Energy	4974.79273866	Eh
Potential Energy	-7846.85875188	Eh
Kinetic Energy	3918.75955232	Eh
Virial Ratio	2.00238332
Dispersion correction	-0.031533951	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-74.42614	73.38139	-1.04474
y	49.07981	-48.87452	0.20528
z	-5.09048	5.54471	0.45422
μ [Debye]			2.94229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.09919956	Eh
Final Single Point Energy	-3928.13073351
CPCM Dielectric	-0.02602016	Eh
Nuclear Repulsion	3506.88107568	Eh
Dispersion correction	-0.031533951	Eh

Report data

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