Halfenprox_CONF429_octanol

Title:	Halfenprox_CONF429_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/412026
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_CONF429_octanol
Br	1.770753	-2.798247	1.906778
F	1.603691	-5.482813	1.910033
F	-0.061290	-4.500274	2.850907
O	-3.071901	0.704776	0.330931
O	0.110304	-4.631440	0.636247
O	0.786419	4.650182	-1.743938
C	-3.873660	-0.975061	-1.184356
C	-3.354233	0.455789	-1.025937
C	-2.823281	-1.950468	-0.664679
C	-4.110426	-1.221285	-2.678668
C	-5.211423	-1.111997	-0.457407
C	-3.079092	-2.838057	0.375748
C	-1.551727	-1.984963	-1.242534
C	-2.536871	1.981594	0.571654
C	-2.115230	-3.726688	0.834037
C	-0.573169	-2.857301	-0.796226
C	-0.864782	-3.717362	0.248383
C	-1.134521	2.146795	0.039424
C	-0.766744	3.323630	-0.597904
C	-0.193008	1.131717	0.195756
C	0.526566	3.485698	-1.080110
C	1.090698	1.299299	-0.298295
C	1.464212	2.471475	-0.942784
C	0.755423	-4.470193	1.792384
C	2.040962	5.196777	-1.718546
C	2.573233	5.628607	-2.924416
C	2.735848	5.379082	-0.528852
C	3.811971	6.254896	-2.938278
C	3.977743	5.996502	-0.559000
C	4.520925	6.436754	-1.759394
H	-2.462149	0.601841	-1.648646
H	-4.115075	1.158997	-1.395854
H	-4.864403	-0.533344	-3.067077
H	-3.205136	-1.082541	-3.271236
H	-4.469125	-2.236768	-2.852930
H	-5.645818	-2.103342	-0.598204
H	-5.922761	-0.388507	-0.859792
H	-5.135176	-0.931000	0.614853
H	-4.048177	-2.862355	0.853560
H	-1.303886	-1.318663	-2.059419
H	-3.183609	2.767253	0.158202
H	-2.535927	2.111790	1.657252
H	-2.360673	-4.422341	1.624763
H	0.401874	-2.871190	-1.266122
H	-1.489224	4.120885	-0.733332
H	-0.460039	0.209171	0.695658
H	1.817612	0.504243	-0.190345
H	2.467592	2.578757	-1.334777
H	2.017986	5.481285	-3.842435
H	2.313839	5.050811	0.413121
H	4.224735	6.595399	-3.879196
H	4.519557	6.140871	0.366943
H	5.488211	6.921554	-1.773758

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	1.959435
F2	C24	1.326197
F3	C24	1.337309
O4	C14	1.405158
O4	C8	1.408118
O5	C24	1.333729
O5	C17	1.391679
O6	C21	1.365362
O6	C25	1.368681
C7	C8	1.530435
C7	C9	1.524723
C7	C10	1.532858
C7	C11	1.528665
C8	H31	1.097685
C8	H32	1.100100
C9	C13	1.397124
C9	C12	1.391309
C10	H34	1.090842
C10	H35	1.090980
C10	H33	1.092065
C11	H36	1.091461
C11	H37	1.091491
C11	H38	1.090099
C12	H39	1.080750
C12	C15	1.388785
C13	H40	1.082904
C13	C16	1.384825
C14	C18	1.509021
C14	H42	1.093378
C14	H41	1.098395
C15	H43	1.081399
C15	C17	1.380832
C16	H44	1.082453
C16	C17	1.384179
C18	C19	1.387944
C18	C20	1.393295
C19	C21	1.389762
C19	H45	1.084405
C20	H46	1.082727
C20	C22	1.385666
C21	C23	1.388051
C22	C23	1.388840
C22	H47	1.082669
C23	H48	1.082561
C25	C27	1.389775
C25	C26	1.387052
C26	C28	1.388129
C26	H49	1.082941
C27	C29	1.387234
C27	H50	1.083128
C28	H51	1.082425
C28	C30	1.387608
C29	H52	1.082486
C29	C30	1.389178
C30	H53	1.082072

Solvation input


CPCM Dielectric	-0.02262116Eh
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	-3928.11646518	Eh
Nuclear Repulsion	3366.54085155	Eh
Electronic Energy	-7294.65731673	Eh
One Electron Energy	-12130.07269619	Eh
Two Electron Energy	4835.41537946	Eh
Potential Energy	-7846.90487596	Eh
Kinetic Energy	3918.78841078	Eh
Virial Ratio	2.00238034
Dispersion correction	-0.028343417	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.19983	43.57037	-0.62946
y	60.46909	-59.44071	1.02838
z	-43.12148	42.17184	-0.94964
μ [Debye]			3.90114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11646518	Eh
Final Single Point Energy	-3928.14480859
CPCM Dielectric	-0.02262116	Eh
Nuclear Repulsion	3366.54085155	Eh
Dispersion correction	-0.028343417	Eh

Report data

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