Tralomethrin_CONF87_octanol

Title:	Tralomethrin_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414447
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_CONF87_octanol
Br	4.028980	-1.539907	-0.848338
Br	3.209427	-0.064417	2.157421
Br	0.798560	-2.045204	2.455694
Br	3.701804	-3.175970	2.154174
O	-2.368642	-0.965841	-0.171231
O	-1.073796	0.839508	0.070369
O	-5.181798	4.126500	-1.210377
N	-5.428010	-1.881535	0.661311
C	0.743375	-0.924488	-1.868514
C	1.315384	-0.832692	-0.488802
C	-0.125209	-1.237583	-0.661312
C	2.304356	-1.826037	0.046568
C	1.051543	-2.100256	-2.763587
C	0.559709	0.363999	-2.630606
C	-1.190166	-0.323177	-0.214658
C	2.507012	-1.766485	1.569950
C	-3.501461	-0.184551	0.176378
C	-3.928056	0.751093	-0.931702
C	-4.565981	-1.152598	0.450915
C	-4.318198	2.040044	-0.607928
C	-3.944842	0.317115	-2.251889
C	-4.750832	2.898716	-1.609888
C	-4.365842	1.190711	-3.242205
C	-4.777714	2.479100	-2.933682
C	-5.014554	5.221579	-2.016400
C	-6.086933	6.093303	-2.131725
C	-3.804453	5.494893	-2.641859
C	-5.944299	7.254131	-2.878850
C	-3.680567	6.652958	-3.395512
C	-4.745485	7.535798	-3.518428
H	1.467485	0.185865	-0.145299
H	-0.362308	-2.289883	-0.549210
H	2.002707	-2.847612	-0.200485
H	1.963193	-1.925470	-3.335795
H	1.168226	-3.038511	-2.221160
H	0.237967	-2.242018	-3.477137
H	1.452315	0.564338	-3.225653
H	-0.286004	0.291061	-3.317048
H	0.398939	1.226694	-1.987520
H	-3.324708	0.376969	1.100077
H	-4.292519	2.382582	0.419775
H	-3.640189	-0.688525	-2.512303
H	-4.387457	0.862645	-4.273068
H	-5.118738	3.138363	-3.721622
H	-7.022074	5.867604	-1.634468
H	-2.963281	4.820168	-2.540702
H	-6.780543	7.935888	-2.965498
H	-2.738660	6.867625	-3.883764
H	-4.639346	8.438572	-4.105393

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	1.963939
Br2	C16	1.932756
Br3	C16	1.944488
Br4	C16	1.937910
O5	C15	1.343022
O5	C17	1.419340
O6	C15	1.202755
O7	C22	1.361174
O7	C25	1.369979
N8	C19	1.148351
C9	C10	1.496404
C9	C14	1.508216
C9	C13	1.509488
C9	C11	1.519804
C10	H31	1.085628
C10	C12	1.500474
C10	C11	1.506322
C11	H32	1.084490
C11	C15	1.473014
C12	C16	1.537956
C12	H33	1.093455
C13	H35	1.090030
C13	H36	1.091401
C13	H34	1.090448
C14	H39	1.087956
C14	H37	1.091312
C14	H38	1.091674
C17	H40	1.095338
C17	C19	1.464817
C17	C18	1.511706
C18	C20	1.385076
C18	C21	1.389789
C20	C22	1.388673
C20	H41	1.083589
C21	H42	1.082562
C21	C23	1.386051
C22	C24	1.388968
C23	C24	1.387361
C23	H43	1.082023
C24	H44	1.082485
C25	C27	1.389332
C25	C26	1.386795
C26	C28	1.387826
C26	H45	1.082910
C27	H46	1.083078
C27	C29	1.387247
C28	C30	1.387642
C28	H47	1.082407
C29	C30	1.388728
C29	H48	1.082433
C30	H49	1.082032

Solvation input


CPCM Dielectric	-0.03162229Eh
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	-11427.14565823	Eh
Nuclear Repulsion	5434.39740445	Eh
Electronic Energy	-16861.54306268	Eh
One Electron Energy	-26699.32376945	Eh
Two Electron Energy	9837.78070677	Eh
Potential Energy	-22834.82206202	Eh
Kinetic Energy	11407.67640380	Eh
Virial Ratio	2.00170668
Dispersion correction	-0.029113711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-143.41972	144.00229	0.58257
y	90.86873	-90.26891	0.59981
z	-94.81918	92.70789	-2.11129
μ [Debye]			5.77202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14565823	Eh
Final Single Point Energy	-11427.17477194
CPCM Dielectric	-0.03162229	Eh
Nuclear Repulsion	5434.39740445	Eh
Dispersion correction	-0.029113711	Eh

Report data

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