Tralomethrin_CONF104_octanol

Title:	Tralomethrin_CONF104_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414515
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_CONF104_octanol
Br	4.037869	-0.812608	1.419584
Br	2.005903	-3.600405	1.579358
Br	0.780548	-2.828248	-1.207409
Br	3.860613	-3.319558	-0.936868
O	-1.897823	0.211823	-0.814127
O	-1.638676	-0.282420	1.351915
O	-4.410325	4.693083	-1.495349
N	-4.147315	-0.669268	-3.056952
C	1.162644	1.083649	0.915591
C	1.308360	-0.403302	0.872266
C	0.266170	0.262802	0.003679
C	2.489904	-1.080332	0.240898
C	2.143867	1.983341	0.202510
C	0.634046	1.689526	2.191425
C	-1.160161	0.027657	0.292222
C	2.311944	-2.582919	-0.033728
C	-3.308111	0.055196	-0.690913
C	-3.976777	1.333008	-0.246395
C	-3.766977	-0.346723	-2.022421
C	-3.872887	2.473165	-1.033372
C	-4.677197	1.367362	0.950876
C	-4.497094	3.645030	-0.631541
C	-5.295110	2.546911	1.341951
C	-5.218204	3.687089	0.558066
C	-4.493178	5.990710	-1.066150
C	-5.257917	6.857082	-1.834308
C	-3.788585	6.453716	0.038122
C	-5.312191	8.201770	-1.496693
C	-3.863919	7.798513	0.371988
C	-4.621435	8.677277	-0.390890
H	0.915220	-0.906498	1.750221
H	0.499450	0.363064	-1.050213
H	2.750588	-0.605494	-0.708694
H	2.995126	2.216192	0.842942
H	2.525726	1.560748	-0.726996
H	1.656369	2.926027	-0.052078
H	0.090466	2.613797	1.987740
H	-0.024093	1.023857	2.744669
H	1.472183	1.936560	2.845578
H	-3.557140	-0.759093	-0.003524
H	-3.326236	2.459844	-1.969871
H	-4.750491	0.481609	1.568453
H	-5.852964	2.579699	2.268460
H	-5.724524	4.590367	0.873185
H	-5.796668	6.481901	-2.695585
H	-3.181026	5.781993	0.631758
H	-5.903070	8.877649	-2.101525
H	-3.316691	8.160346	1.232958
H	-4.668966	9.725717	-0.127577

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	1.931576
Br3	C16	1.944965
Br4	C16	1.938214
O5	C17	1.424298
O5	C15	1.342412
O6	C15	1.203359
O7	C25	1.369274
O7	C22	1.360922
N8	C19	1.148454
C9	C11	1.519552
C9	C14	1.508063
C9	C13	1.510208
C9	C10	1.494702
C10	C11	1.511389
C10	H31	1.085620
C10	C12	1.501013
C11	H32	1.084048
C11	C15	1.474100
C12	H33	1.093230
C12	C16	1.537809
C13	H34	1.090419
C13	H36	1.091387
C13	H35	1.090130
C14	H39	1.091520
C14	H37	1.091441
C14	H38	1.087355
C17	H40	1.094343
C17	C19	1.464585
C17	C18	1.509143
C18	C20	1.389275
C18	C21	1.387525
C20	H41	1.084452
C20	C22	1.387217
C21	H42	1.082281
C21	C23	1.387837
C22	C24	1.391738
C23	C24	1.385784
C23	H43	1.081987
C24	H44	1.082391
C25	C27	1.389332
C25	C26	1.387621
C26	C28	1.387485
C26	H45	1.082964
C27	C29	1.387667
C27	H46	1.082933
C28	H47	1.082484
C28	C30	1.387822
C29	H48	1.082428
C29	C30	1.388539
C30	H49	1.082044

Solvation input


CPCM Dielectric	-0.03009334Eh
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	-11427.14584941	Eh
Nuclear Repulsion	5425.69709098	Eh
Electronic Energy	-16852.84294039	Eh
One Electron Energy	-26682.01964698	Eh
Two Electron Energy	9829.17670659	Eh
Potential Energy	-22834.80062522	Eh
Kinetic Energy	11407.65477582	Eh
Virial Ratio	2.00170860
Dispersion correction	-0.028483033	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-130.46728	130.66480	0.19752
y	153.89497	-151.62949	2.26548
z	-1.11150	2.44660	1.33510
μ [Debye]			6.70279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14584941	Eh
Final Single Point Energy	-11427.17433244
CPCM Dielectric	-0.03009334	Eh
Nuclear Repulsion	5425.69709098	Eh
Dispersion correction	-0.028483033	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License