Halfenprox_CONF351_octanol

Title:	Halfenprox_CONF351_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418858
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_CONF351_octanol
Br	2.322106	-0.760579	-1.796462
F	1.977388	-3.411162	-1.712258
F	3.860631	-2.776035	-0.895606
O	-3.228661	0.383786	-0.198941
O	2.123274	-2.540252	0.329183
O	0.950241	3.372798	-0.263274
C	-3.139840	-0.919461	1.810006
C	-3.392641	0.460589	1.197530
C	-1.749897	-1.390516	1.398737
C	-4.241962	-1.879770	1.364230
C	-3.213815	-0.773269	3.333894
C	-1.531943	-2.565050	0.685977
C	-0.632298	-0.622836	1.733381
C	-3.572285	1.560335	-0.880608
C	-0.255436	-2.965228	0.308655
C	0.645783	-0.993430	1.355278
C	0.820301	-2.163813	0.637321
C	-2.626909	2.711049	-0.637934
C	-1.257641	2.493339	-0.518757
C	-3.117537	4.010996	-0.571727
C	-0.406343	3.572304	-0.334038
C	-2.253801	5.083221	-0.402002
C	-0.889366	4.870206	-0.273048
C	2.563328	-2.496288	-0.929648
C	1.492919	2.815577	0.856227
C	2.799392	2.352072	0.738426
C	0.824922	2.730920	2.071904
C	3.434080	1.801112	1.838996
C	1.475334	2.172500	3.165696
C	2.776390	1.704287	3.059560
H	-4.412549	0.786527	1.449403
H	-2.708451	1.199793	1.634863
H	-4.129547	-2.863116	1.824110
H	-5.213709	-1.489275	1.672171
H	-4.274453	-2.018506	0.283346
H	-3.054812	-1.734314	3.825300
H	-4.196954	-0.406373	3.636825
H	-2.470211	-0.075282	3.721139
H	-2.359103	-3.204412	0.411035
H	-0.749025	0.293745	2.297324
H	-3.568285	1.307687	-1.944656
H	-4.595557	1.874969	-0.634239
H	-0.122126	-3.898862	-0.220884
H	1.496387	-0.378076	1.620904
H	-0.849637	1.489919	-0.573063
H	-4.183602	4.186331	-0.655287
H	-2.645295	6.091150	-0.355488
H	-0.207320	5.698820	-0.130308
H	3.311938	2.426979	-0.212370
H	-0.188227	3.096185	2.182192
H	4.449156	1.438849	1.737803
H	0.950751	2.108925	4.110647
H	3.272874	1.268193	3.916297

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	1.955055
F2	C24	1.338954
F3	C24	1.327559
O4	C8	1.408162
O4	C14	1.402503
O5	C17	1.390825
O5	C24	1.334255
O6	C25	1.363186
O6	C21	1.373000
C7	C8	1.530873
C7	C11	1.532671
C7	C10	1.528261
C7	C9	1.524131
C8	H32	1.098089
C8	H31	1.099949
C9	C12	1.391065
C9	C13	1.396548
C10	H34	1.091607
C10	H35	1.090236
C10	H33	1.091373
C11	H37	1.092219
C11	H38	1.090913
C11	H36	1.091040
C12	H39	1.081004
C12	C15	1.389958
C13	H40	1.082487
C13	C16	1.383399
C14	H41	1.093638
C14	H42	1.098534
C14	C18	1.508897
C15	H43	1.081599
C15	C17	1.381122
C16	C17	1.384094
C16	H44	1.082933
C18	C19	1.391580
C18	C20	1.391029
C19	H45	1.084559
C19	C21	1.386721
C20	H46	1.083614
C20	C22	1.387268
C21	C23	1.386211
C22	H47	1.082290
C22	C23	1.386971
C23	H48	1.082665
C25	C26	1.391253
C25	C27	1.389697
C26	C28	1.384789
C26	H49	1.082741
C27	H50	1.082614
C27	C29	1.389694
C28	H51	1.082522
C28	C30	1.389859
C29	H52	1.082664
C29	C30	1.386807
C30	H53	1.081976

Solvation input


CPCM Dielectric	-0.02251066Eh
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	-3928.11637231	Eh
Nuclear Repulsion	3643.07957902	Eh
Electronic Energy	-7571.19595133	Eh
One Electron Energy	-12683.50589580	Eh
Two Electron Energy	5112.30994446	Eh
Potential Energy	-7846.90859261	Eh
Kinetic Energy	3918.79222030	Eh
Virial Ratio	2.00237934
Dispersion correction	-0.033475872	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-62.74065	60.62101	-2.11965
y	26.36732	-25.54843	0.81889
z	44.95192	-43.68502	1.26689
μ [Debye]			6.61283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-3928.11637231	Eh
Final Single Point Energy	-3928.14984818
CPCM Dielectric	-0.02251066	Eh
Nuclear Repulsion	3643.07957902	Eh
Dispersion correction	-0.033475872	Eh

Report data

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