Tralomethrin_CONF21_octanol

Title:	Tralomethrin_CONF21_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406430
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF21_octanol
Br	3.309750	0.092682	-1.144849
Br	0.637538	1.556814	0.488737
Br	0.558991	-0.879772	2.472402
Br	3.169161	0.824012	2.202384
O	-1.718202	-2.102672	-0.397382
O	-1.378108	-4.278244	-0.019541
O	-3.495982	2.638017	-0.532665
N	-3.840995	-3.184651	-2.769380
C	1.258922	-2.709420	-1.554901
C	1.046805	-1.521907	-0.662595
C	0.507191	-2.861095	-0.247920
C	2.154426	-0.875986	0.115850
C	2.595919	-3.405031	-1.631143
C	0.502573	-2.721081	-2.860570
C	-0.937067	-3.174681	-0.207802
C	1.673170	0.094100	1.208559
C	-3.118074	-2.300424	-0.413561
C	-3.823605	-0.994392	-0.130895
C	-3.514011	-2.808050	-1.734438
C	-3.259799	0.221467	-0.502041
C	-5.069414	-1.047889	0.476188
C	-3.967382	1.392184	-0.258154
C	-5.762550	0.130488	0.711345
C	-5.220669	1.348816	0.344867
C	-2.441662	2.857352	-1.377992
C	-2.385323	2.307695	-2.652051
C	-1.457673	3.732501	-0.937668
C	-1.315335	2.624378	-3.477307
C	-0.400291	4.050256	-1.779617
C	-0.320024	3.491083	-3.047142
H	0.317166	-0.819971	-1.050567
H	1.057226	-3.411875	0.508219
H	2.792026	-1.624127	0.594542
H	3.231307	-2.946203	-2.389471
H	3.138997	-3.398304	-0.685833
H	2.452063	-4.450177	-1.911123
H	1.099466	-2.244170	-3.639884
H	0.297478	-3.744323	-3.180542
H	-0.447416	-2.188686	-2.810871
H	-3.421903	-3.044916	0.328334
H	-2.285078	0.251505	-0.969547
H	-5.496263	-1.999950	0.765684
H	-6.733132	0.099859	1.188236
H	-5.756659	2.270429	0.533778
H	-3.165204	1.644663	-3.005626
H	-1.532315	4.175393	0.048221
H	-1.269249	2.193936	-4.469381
H	0.363951	4.736233	-1.437775
H	0.507931	3.735118	-3.699546

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	C12	1.965312
Br2	C16	1.931375
Br3	C16	1.946053
Br4	C16	1.938672
O5	C15	1.339894
O5	C17	1.413863
O6	C15	1.203250
O7	C22	1.360027
O7	C25	1.369042
N8	C19	1.148848
C9	C10	1.500464
C9	C13	1.509055
C9	C11	1.515356
C9	C14	1.508964
C10	H31	1.084255
C10	C12	1.500005
C10	C11	1.502186
C11	C15	1.478454
C11	H32	1.085193
C12	C16	1.538404
C12	H33	1.093341
C13	H35	1.090225
C13	H34	1.090551
C13	H36	1.091519
C14	H37	1.091355
C14	H39	1.090135
C14	H38	1.091545
C17	C19	1.469410
C17	C18	1.511090
C17	H40	1.094070
C18	C20	1.390662
C18	C21	1.386886
C20	H41	1.081455
C20	C22	1.389508
C21	H42	1.082787
C21	C23	1.387195
C22	C24	1.391490
C23	H43	1.081847
C23	C24	1.382846
C24	H44	1.082748
C25	C27	1.388526
C25	C26	1.388713
C26	C28	1.387880
C26	H45	1.082978
C27	H46	1.083375
C27	C29	1.388489
C28	H47	1.082412
C28	C30	1.388115
C29	H48	1.082352
C29	C30	1.387709
C30	H49	1.081986

Solvation input


CPCM Dielectric	-0.03118387Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14282047	Eh
Nuclear Repulsion	5986.20306243	Eh
Electronic Energy	-17413.34588290	Eh
One Electron Energy	-27802.63077876	Eh
Two Electron Energy	10389.28489586	Eh
Potential Energy	-22834.78072366	Eh
Kinetic Energy	11407.63790319	Eh
Virial Ratio	2.00170981
Dispersion correction	-0.034312723	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.16903	84.83116	0.66213
y	-25.37810	25.97729	0.59919
z	-61.23748	61.80161	0.56413
μ [Debye]			2.68481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14282047	Eh
Final Single Point Energy	-11427.17713319
CPCM Dielectric	-0.03118387	Eh
Nuclear Repulsion	5986.20306243	Eh
Dispersion correction	-0.034312723	Eh

Report data

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