Tralomethrin_CONF22_octanol

Title:	Tralomethrin_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464685
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF22_octanol
Br	3.728422	-1.590366	-0.766007
Br	1.321418	0.848827	-1.199364
Br	0.286559	0.314959	1.715330
Br	3.262647	1.145346	1.256305
O	-1.731367	-2.815183	-0.358452
O	-2.006908	-2.961220	1.849946
O	-2.125349	2.123847	-0.845776
N	-3.656630	-3.027429	-3.025675
C	1.144197	-3.781975	0.135147
C	1.092825	-2.294997	-0.025844
C	0.196833	-2.965144	0.993830
C	2.190751	-1.382000	0.438817
C	2.272391	-4.442322	0.893411
C	0.642370	-4.631293	-1.007869
C	-1.274053	-2.922771	0.895519
C	1.801878	0.105952	0.517883
C	-3.124927	-2.568709	-0.509790
C	-3.464202	-1.143347	-0.142520
C	-3.406391	-2.831536	-1.922198
C	-2.710385	-0.115321	-0.687269
C	-4.482707	-0.871899	0.760136
C	-2.955902	1.197027	-0.306857
C	-4.728717	0.444516	1.119574
C	-3.966952	1.483970	0.604458
C	-2.397130	3.463057	-0.763473
C	-1.457510	4.274744	-0.146684
C	-3.533331	4.004645	-1.349754
C	-1.654039	5.648861	-0.126468
C	-3.723383	5.378168	-1.312493
C	-2.786058	6.204396	-0.705535
H	0.601834	-1.971758	-0.937654
H	0.512709	-2.888845	2.028288
H	2.547325	-1.675155	1.429649
H	3.123852	-4.630443	0.238775
H	2.622194	-3.858788	1.745134
H	1.937208	-5.405440	1.282362
H	1.486066	-4.928489	-1.633158
H	0.172244	-5.543177	-0.635646
H	-0.069822	-4.120240	-1.651083
H	-3.721745	-3.270545	0.081102
H	-1.917947	-0.318906	-1.397418
H	-5.068218	-1.676735	1.185643
H	-5.513784	0.669643	1.829422
H	-4.163499	2.498805	0.924642
H	-0.575007	3.834583	0.300874
H	-4.258627	3.364408	-1.837196
H	-0.916937	6.284981	0.346468
H	-4.606928	5.803779	-1.770337
H	-2.936405	7.275859	-0.688562

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	1.964548
Br2	C16	1.931746
Br3	C16	1.942615
Br4	C16	1.938931
O5	C17	1.423258
O5	C15	1.339087
O6	C15	1.203946
O7	C25	1.368986
O7	C22	1.356189
N8	C19	1.148327
C9	C10	1.496550
C9	C13	1.511239
C9	C14	1.509853
C9	C11	1.517250
C10	H31	1.084875
C10	C12	1.501637
C10	C11	1.513814
C11	H32	1.084298
C11	C15	1.474777
C12	H33	1.093084
C12	C16	1.539959
C13	H35	1.090095
C13	H36	1.091433
C13	H34	1.090378
C14	H39	1.087252
C14	H38	1.091376
C14	H37	1.091391
C17	C18	1.510514
C17	C19	1.463966
C17	H40	1.094495
C18	C21	1.387741
C18	C20	1.386300
C20	H41	1.083382
C20	C22	1.388254
C21	C23	1.386602
C21	H42	1.082423
C22	C24	1.391062
C23	H43	1.082080
C23	C24	1.387838
C24	H44	1.082145
C25	C27	1.388523
C25	C26	1.386416
C26	C28	1.388247
C26	H45	1.082987
C27	C29	1.387110
C27	H46	1.083309
C28	H47	1.082422
C28	C30	1.387590
C29	H48	1.082320
C29	C30	1.389111
C30	H49	1.082093

Solvation input


CPCM Dielectric	-0.02988681Eh
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	-11427.14170080	Eh
Nuclear Repulsion	5936.13356590	Eh
Electronic Energy	-17363.27526670	Eh
One Electron Energy	-27703.36499999	Eh
Two Electron Energy	10340.08973328	Eh
Potential Energy	-22834.79627642	Eh
Kinetic Energy	11407.65457561	Eh
Virial Ratio	2.00170825
Dispersion correction	-0.034188224	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-96.95449	97.05508	0.10058
y	-17.42989	17.64213	0.21224
z	-8.05710	9.46436	1.40726
μ [Debye]			3.62643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1417008	Eh
Final Single Point Energy	-11427.17588903
CPCM Dielectric	-0.02988681	Eh
Nuclear Repulsion	5936.1335659	Eh
Dispersion correction	-0.034188224	Eh

Report data

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