Tralomethrin_CONF56_octanol

Title:	Tralomethrin_CONF56_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406407
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_CONF56_octanol
Br	3.758716	0.477765	0.015248
Br	2.504199	-1.104101	2.823891
Br	1.026652	-3.157333	0.971056
Br	4.137101	-2.848677	0.775961
O	-2.427546	-1.146113	-0.960654
O	-1.821779	-0.190421	0.966798
O	-3.999620	3.345084	-2.459544
N	-5.112005	-2.604559	-2.217538
C	0.468731	0.783471	-1.083884
C	0.986149	-0.072146	0.031696
C	-0.199830	-0.544573	-0.763392
C	2.285919	-0.818466	-0.049545
C	1.176247	0.846266	-2.415584
C	-0.187809	2.088022	-0.703539
C	-1.528484	-0.595481	-0.126232
C	2.485398	-1.874148	1.051327
C	-3.782261	-1.105651	-0.541266
C	-4.351360	0.296820	-0.548715
C	-4.506471	-1.953102	-1.491149
C	-3.928014	1.211070	-1.503643
C	-5.288020	0.658923	0.407862
C	-4.439670	2.499810	-1.484917
C	-5.809137	1.944495	0.397467
C	-5.390172	2.873501	-0.541379
C	-3.835017	4.677706	-2.186979
C	-4.299220	5.583231	-3.129048
C	-3.175413	5.113656	-1.044073
C	-4.097401	6.941309	-2.925996
C	-2.992565	6.474699	-0.848521
C	-3.450643	7.393094	-1.784428
H	0.751514	0.314182	1.018652
H	-0.029482	-1.312095	-1.510921
H	2.383684	-1.328640	-1.011646
H	1.937896	1.626656	-2.414738
H	1.653464	-0.092824	-2.695543
H	0.458706	1.089220	-3.201260
H	-0.909187	2.394122	-1.463468
H	-0.700932	2.050555	0.255916
H	0.570315	2.870330	-0.636298
H	-3.902735	-1.553860	0.451201
H	-3.200098	0.942917	-2.259961
H	-5.606185	-0.053794	1.158122
H	-6.546049	2.231876	1.135683
H	-5.804269	3.873692	-0.533839
H	-4.808511	5.226369	-4.015566
H	-2.802000	4.404949	-0.314376
H	-4.457100	7.647584	-3.663102
H	-2.480969	6.816846	0.041895
H	-3.301225	8.452981	-1.625901

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	1.963045
Br2	C16	1.932695
Br3	C16	1.944466
Br4	C16	1.937435
O5	C15	1.344533
O5	C17	1.418723
O6	C15	1.202003
O7	C25	1.370134
O7	C22	1.363096
N8	C19	1.148350
C9	C10	1.498106
C9	C14	1.509159
C9	C13	1.509287
C9	C11	1.520983
C10	H31	1.085534
C10	C12	1.500998
C10	C11	1.503961
C11	H32	1.084854
C11	C15	1.474410
C12	C16	1.538238
C12	H33	1.093377
C13	H34	1.090467
C13	H36	1.091411
C13	H35	1.089956
C14	H39	1.091457
C14	H38	1.088693
C14	H37	1.091593
C17	H40	1.095626
C17	C18	1.513557
C17	C19	1.464558
C18	C20	1.388151
C18	C21	1.386899
C20	H41	1.083413
C20	C22	1.386720
C21	H42	1.082629
C21	C23	1.387215
C22	C24	1.390454
C23	C24	1.385646
C23	H43	1.081938
C24	H44	1.082550
C25	C27	1.389735
C25	C26	1.386706
C26	C28	1.387925
C26	H45	1.082886
C27	H46	1.083587
C27	C29	1.387124
C28	H47	1.082374
C28	C30	1.387654
C29	C30	1.388959
C29	H48	1.082421
C30	H49	1.082043

Solvation input


CPCM Dielectric	-0.03162005Eh
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	-11427.14505269	Eh
Nuclear Repulsion	5535.02250071	Eh
Electronic Energy	-16962.16755339	Eh
One Electron Energy	-26900.49613944	Eh
Two Electron Energy	9938.32858605	Eh
Potential Energy	-22834.81194777	Eh
Kinetic Energy	11407.66689508	Eh
Virial Ratio	2.00170746
Dispersion correction	-0.030973533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.02877	140.18478	0.15601
y	104.99362	-103.17247	1.82116
z	-62.04908	62.12663	0.07755
μ [Debye]			4.65015

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14505269	Eh
Final Single Point Energy	-11427.17602622
CPCM Dielectric	-0.03162005	Eh
Nuclear Repulsion	5535.02250071	Eh
Dispersion correction	-0.030973533	Eh

Report data

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