Tralomethrin_CONF95_octanol

Title:	Tralomethrin_CONF95_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464740
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_CONF95_octanol
Br	3.623934	-2.682187	1.608423
Br	2.872998	-2.502304	-1.769282
Br	1.678944	0.366373	-1.311548
Br	4.647013	-0.207736	-0.527265
O	-2.100613	-0.021198	0.294606
O	-1.635242	-2.111380	-0.373431
O	-5.678448	3.810281	1.524609
N	-2.695598	1.436142	-2.648933
C	0.232682	-2.006974	2.187329
C	1.006300	-1.900822	0.912730
C	-0.169376	-0.981123	1.140985
C	2.400735	-1.350645	0.841641
C	0.772746	-1.429070	3.473472
C	-0.584266	-3.256107	2.403670
C	-1.352875	-1.139258	0.276210
C	2.871207	-0.982322	-0.576046
C	-3.267033	0.023694	-0.523388
C	-4.406746	0.613185	0.265111
C	-2.943371	0.819640	-1.712029
C	-4.482693	1.982278	0.494574
C	-5.361562	-0.247029	0.790733
C	-5.545476	2.486707	1.232066
C	-6.404469	0.269379	1.544989
C	-6.507008	1.633203	1.759742
C	-5.310932	4.777675	0.627853
C	-4.728200	5.923128	1.151300
C	-5.564880	4.668874	-0.734204
C	-4.397014	6.969470	0.302797
C	-5.215226	5.718458	-1.571929
C	-4.632116	6.870465	-1.061517
H	0.812258	-2.714889	0.221455
H	0.048358	0.042761	1.422937
H	2.503036	-0.454666	1.459422
H	1.417689	-2.147388	3.980833
H	1.338554	-0.508463	3.331385
H	-0.053025	-1.195419	4.147680
H	0.018067	-3.995282	2.934667
H	-1.461841	-3.043513	3.016825
H	-0.921292	-3.717080	1.477867
H	-3.542111	-0.976211	-0.868677
H	-3.725596	2.648546	0.097022
H	-5.293419	-1.312093	0.608679
H	-7.153761	-0.394065	1.956028
H	-7.329479	2.040415	2.334272
H	-4.543680	5.995548	2.215938
H	-6.033512	3.783756	-1.146064
H	-3.946985	7.863816	0.714131
H	-5.409997	5.633156	-2.633276
H	-4.367114	7.685722	-1.721641

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	1.963969
Br2	C16	1.932398
Br3	C16	1.944591
Br4	C16	1.938002
O5	C15	1.345180
O5	C17	1.425365
O6	C15	1.202824
O7	C25	1.369339
O7	C22	1.362025
N8	C19	1.148588
C9	C13	1.509903
C9	C14	1.508158
C9	C10	1.494776
C9	C11	1.519492
C10	C12	1.500732
C10	H31	1.085458
C10	C11	1.510020
C11	H32	1.084086
C11	C15	1.474284
C12	H33	1.093114
C12	C16	1.538454
C13	H34	1.090572
C13	H35	1.089883
C13	H36	1.091351
C14	H37	1.091395
C14	H38	1.091464
C14	H39	1.087747
C17	C19	1.466681
C17	H40	1.093024
C17	C18	1.506046
C18	C21	1.388496
C18	C20	1.390265
C20	H41	1.084046
C20	C22	1.388471
C21	C23	1.386807
C21	H42	1.082658
C22	C24	1.389768
C23	C24	1.384431
C23	H43	1.081919
C24	H44	1.082758
C25	C26	1.387673
C25	C27	1.389794
C26	C28	1.387254
C26	H45	1.082934
C27	H46	1.082903
C27	C29	1.387684
C28	H47	1.082394
C28	C30	1.387958
C29	C30	1.388401
C29	H48	1.082437
C30	H49	1.081958

Solvation input


CPCM Dielectric	-0.03009306Eh
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	-11427.14568382	Eh
Nuclear Repulsion	5469.12170819	Eh
Electronic Energy	-16896.26739201	Eh
One Electron Energy	-26769.55514767	Eh
Two Electron Energy	9873.28775566	Eh
Potential Energy	-22834.79880565	Eh
Kinetic Energy	11407.65312183	Eh
Virial Ratio	2.00170873
Dispersion correction	-0.028537134	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-163.20692	162.08470	-1.12221
y	61.41430	-61.48268	-0.06838
z	40.92372	-38.60927	2.31444
μ [Debye]			6.54023

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14568382	Eh
Final Single Point Energy	-11427.17422095
CPCM Dielectric	-0.03009306	Eh
Nuclear Repulsion	5469.12170819	Eh
Dispersion correction	-0.028537134	Eh

Report data

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