Tralomethrin_CONF97_octanol

Title:	Tralomethrin_CONF97_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403479
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_CONF97_octanol
Br	3.768593	-2.478605	1.357785
Br	2.807805	-2.196773	-1.946450
Br	1.281179	0.454883	-1.245065
Br	4.350989	0.215520	-0.653897
O	-2.231272	-0.332343	0.486846
O	-1.635883	-2.330328	-0.334045
O	-5.560151	3.659896	1.621559
N	-2.753720	0.958476	-2.549807
C	0.340285	-2.266409	2.152675
C	1.032130	-1.978202	0.861120
C	-0.211766	-1.201026	1.221368
C	2.347434	-1.266429	0.758073
C	0.892675	-1.747544	3.458327
C	-0.346654	-3.602444	2.288409
C	-1.405764	-1.389075	0.378750
C	2.679319	-0.763165	-0.657419
C	-3.386306	-0.303877	-0.347033
C	-4.509837	0.373242	0.391443
C	-3.031129	0.406475	-1.581232
C	-4.481572	1.744277	0.622689
C	-5.556862	-0.404472	0.865937
C	-5.528843	2.333225	1.317619
C	-6.589086	0.196793	1.571192
C	-6.584618	1.562903	1.792018
C	-5.053497	4.596224	0.759369
C	-5.302141	4.555001	-0.607207
C	-4.335095	5.642613	1.319307
C	-4.815848	5.574415	-1.412977
C	-3.865896	6.661281	0.502346
C	-4.098721	6.630046	-0.865474
H	0.880326	-2.747964	0.110911
H	-0.072068	-0.188413	1.582696
H	2.385346	-0.405361	1.430967
H	1.624241	-2.442408	3.872279
H	1.368068	-0.770654	3.369423
H	0.085972	-1.646945	4.186286
H	-0.678624	-4.013317	1.337351
H	0.342675	-4.322982	2.731944
H	-1.213626	-3.525702	2.946726
H	-3.693410	-1.314015	-0.629867
H	-3.653392	2.344142	0.262263
H	-5.569208	-1.471360	0.683251
H	-7.410648	-0.401943	1.941329
H	-7.394762	2.037121	2.331463
H	-5.873685	3.745840	-1.044742
H	-4.153429	5.662053	2.386650
H	-5.009739	5.544193	-2.477420
H	-3.310236	7.480014	0.941114
H	-3.727820	7.424112	-1.500098

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	1.961815
Br2	C16	1.932186
Br3	C16	1.945190
Br4	C16	1.937090
O5	C15	1.345299
O5	C17	1.424875
O6	C15	1.202908
O7	C25	1.369956
O7	C22	1.361402
N8	C19	1.148825
C9	C14	1.508409
C9	C13	1.509663
C9	C10	1.493261
C9	C11	1.518925
C10	H31	1.085537
C10	C11	1.510317
C10	C12	1.499088
C11	H32	1.084186
C11	C15	1.473431
C12	H33	1.093463
C12	C16	1.538519
C13	H36	1.091244
C13	H34	1.090587
C13	H35	1.090053
C14	H38	1.091363
C14	H39	1.091289
C14	H37	1.087903
C17	C19	1.467650
C17	H40	1.093017
C17	C18	1.505377
C18	C21	1.387892
C18	C20	1.390687
C20	H41	1.084263
C20	C22	1.388007
C21	C23	1.387224
C21	H42	1.082486
C22	C24	1.390364
C23	C24	1.383850
C23	H43	1.081874
C24	H44	1.082690
C25	C26	1.389623
C25	C27	1.387286
C26	C28	1.387426
C26	H45	1.082978
C27	H46	1.082867
C27	C29	1.387536
C28	C30	1.388664
C28	H47	1.082380
C29	H48	1.082404
C29	C30	1.387845
C30	H49	1.082061

Solvation input


CPCM Dielectric	-0.03040927Eh
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	-11427.14565879	Eh
Nuclear Repulsion	5516.67167800	Eh
Electronic Energy	-16943.81733679	Eh
One Electron Energy	-26864.94186214	Eh
Two Electron Energy	9921.12452535	Eh
Potential Energy	-22834.81427338	Eh
Kinetic Energy	11407.66861460	Eh
Virial Ratio	2.00170736
Dispersion correction	-0.028745298	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-155.85043	154.72194	-1.12849
y	48.23715	-48.32381	-0.08665
z	45.95003	-43.53045	2.41958
μ [Debye]			6.78967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14565879	Eh
Final Single Point Energy	-11427.17440408
CPCM Dielectric	-0.03040927	Eh
Nuclear Repulsion	5516.671678	Eh
Dispersion correction	-0.028745298	Eh

Report data

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