Halfenprox_CONF369_octanol

Title:	Halfenprox_CONF369_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412037
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_CONF369_octanol
Br	2.230068	-4.055282	-0.275229
F	3.972961	-2.079301	0.277052
F	2.940600	-1.839621	-1.592858
O	-3.662877	0.975175	0.109384
O	1.959297	-1.362537	0.348846
O	0.640368	3.073595	1.737659
C	-3.628045	-1.239404	-0.787147
C	-4.052218	0.214792	-1.006280
C	-2.137018	-1.274514	-0.471261
C	-3.901167	-2.015278	-2.080050
C	-4.479163	-1.848317	0.327416
C	-1.636759	-1.799147	0.716147
C	-1.217167	-0.751663	-1.383222
C	-3.894058	2.353891	-0.014697
C	-0.273752	-1.834512	0.976042
C	0.146781	-0.767396	-1.140546
C	0.605102	-1.333332	0.037573
C	-2.916679	3.109243	0.842604
C	-1.587259	2.701443	0.901712
C	-3.316432	4.245569	1.537321
C	-0.669975	3.452088	1.622121
C	-2.392668	4.977493	2.269655
C	-1.061925	4.591972	2.309841
C	2.784715	-2.177796	-0.306235
C	1.377876	2.726752	0.642720
C	2.503679	1.948764	0.887783
C	1.085663	3.151791	-0.648877
C	3.335120	1.592405	-0.162475
C	1.922152	2.775853	-1.691302
C	3.046374	1.995802	-1.459204
H	-3.590820	0.614789	-1.920430
H	-5.140520	0.255797	-1.158326
H	-3.630864	-3.066119	-1.965667
H	-4.961559	-1.973764	-2.338414
H	-3.340922	-1.619652	-2.928364
H	-4.236985	-2.899714	0.491312
H	-5.533502	-1.800755	0.049163
H	-4.369468	-1.327384	1.278997
H	-2.303757	-2.198278	1.467169
H	-1.559762	-0.310357	-2.311094
H	-3.763271	2.674178	-1.058182
H	-4.924184	2.612173	0.263113
H	0.095248	-2.250741	1.904638
H	0.826718	-0.330940	-1.859736
H	-1.266882	1.806545	0.381042
H	-4.353318	4.557965	1.509785
H	-2.709448	5.858700	2.812455
H	-0.334787	5.161192	2.875149
H	2.725431	1.628811	1.898465
H	0.222458	3.771255	-0.854081
H	4.211027	0.988534	0.036908
H	1.688824	3.105666	-2.695712
H	3.693204	1.710892	-2.278430

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	1.957945
F2	C24	1.327348
F3	C24	1.339426
O4	C8	1.405160
O4	C14	1.403459
O5	C17	1.389816
O5	C24	1.332326
O6	C25	1.364958
O6	C21	1.368797
C7	C8	1.530565
C7	C9	1.524526
C7	C10	1.532375
C7	C11	1.528865
C8	H32	1.099637
C8	H31	1.099343
C9	C12	1.391200
C9	C13	1.396844
C10	H34	1.092203
C10	H33	1.091061
C10	H35	1.090885
C11	H36	1.091306
C11	H37	1.091475
C11	H38	1.090372
C12	H39	1.080845
C12	C15	1.388014
C13	C16	1.385458
C13	H40	1.083083
C14	C18	1.503593
C14	H41	1.099341
C14	H42	1.097747
C15	C17	1.379960
C15	H43	1.082450
C16	H44	1.081685
C16	C17	1.385029
C18	C20	1.390565
C18	C19	1.391816
C19	H45	1.083781
C19	C21	1.387035
C20	H46	1.083274
C20	C22	1.387575
C21	C23	1.387775
C22	H47	1.082362
C22	C23	1.386044
C23	H48	1.082735
C25	C26	1.390235
C25	C27	1.390780
C26	H49	1.083061
C26	C28	1.386120
C27	C29	1.388414
C27	H50	1.082112
C28	H51	1.082417
C28	C30	1.388384
C29	C30	1.387885
C29	H52	1.082616
C30	H53	1.081986

Solvation input


CPCM Dielectric	-0.02415211Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-3928.11546351	Eh
Nuclear Repulsion	3571.09437618	Eh
Electronic Energy	-7499.20983969	Eh
One Electron Energy	-12539.99015864	Eh
Two Electron Energy	5040.78031896	Eh
Potential Energy	-7846.91197652	Eh
Kinetic Energy	3918.79651301	Eh
Virial Ratio	2.00237801
Dispersion correction	-0.032218764	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-67.16596	65.00681	-2.15915
y	58.13455	-57.65370	0.48086
z	-2.30174	1.14288	-1.15886
μ [Debye]			6.34744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11546351	Eh
Final Single Point Energy	-3928.14768227
CPCM Dielectric	-0.02415211	Eh
Nuclear Repulsion	3571.09437618	Eh
Dispersion correction	-0.032218764	Eh

Report data

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