Tralomethrin_CONF65_gas

Title:	Tralomethrin_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414542
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_CONF65_gas
Br	3.582890	-0.810882	2.031668
Br	2.246321	-3.574062	0.441721
Br	1.467911	-1.744969	-1.991342
Br	4.454547	-1.931845	-1.083554
O	-1.975053	0.521539	-0.981839
O	-1.895514	-1.060829	0.599021
O	-4.801007	4.422130	1.063277
N	-4.002562	1.093760	-3.543715
C	0.504787	0.761348	1.560504
C	0.992749	-0.520735	0.963590
C	0.014747	0.323071	0.190822
C	2.401387	-0.690104	0.473767
C	1.381271	1.992830	1.571844
C	-0.395032	0.671987	2.769294
C	-1.361137	-0.176251	-0.009204
C	2.630096	-1.904337	-0.440874
C	-3.365318	0.271722	-1.147186
C	-4.179016	1.004889	-0.108323
C	-3.700417	0.735027	-2.495437
C	-4.095340	2.391732	-0.043225
C	-4.974224	0.300046	0.778757
C	-4.838999	3.074972	0.907093
C	-5.707266	0.994813	1.731353
C	-5.648877	2.373879	1.796515
C	-4.433460	5.243630	0.032610
C	-5.004753	5.140776	-1.229382
C	-3.506939	6.236786	0.310180
C	-4.629375	6.037455	-2.217221
C	-3.150496	7.135697	-0.683763
C	-3.703808	7.036488	-1.951140
H	0.564810	-1.411383	1.413258
H	0.400899	0.910163	-0.634629
H	2.732240	0.189838	-0.083587
H	2.033448	1.996888	2.445178
H	2.010551	2.085627	0.686691
H	0.758788	2.887467	1.614978
H	0.214891	0.665590	3.673619
H	-1.058820	1.536593	2.820543
H	-1.010643	-0.223937	2.778867
H	-3.575778	-0.801156	-1.096730
H	-3.459493	2.929717	-0.736031
H	-5.015268	-0.779970	0.735946
H	-6.332772	0.454771	2.429109
H	-6.223045	2.919961	2.533311
H	-5.735293	4.370979	-1.442919
H	-3.079214	6.306352	1.301694
H	-5.070523	5.954288	-3.201408
H	-2.430786	7.913192	-0.464336
H	-3.419235	7.734739	-2.726374

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	1.958977
Br2	C16	1.927236
Br3	C16	1.944228
Br4	C16	1.934532
O5	C15	1.345296
O5	C17	1.422176
O6	C15	1.199156
O7	C25	1.368294
O7	C22	1.356713
N8	C19	1.148420
C9	C11	1.519294
C9	C13	1.511589
C9	C14	1.509580
C9	C10	1.496045
C10	C11	1.505213
C10	C12	1.500958
C10	H31	1.085627
C11	H32	1.084048
C11	C15	1.477291
C12	C16	1.537283
C12	H33	1.092888
C13	H36	1.090743
C13	H34	1.089983
C13	H35	1.090000
C14	H37	1.090803
C14	H38	1.091231
C14	H39	1.087082
C17	C19	1.464487
C17	H40	1.094489
C17	C18	1.509594
C18	C20	1.390889
C18	C21	1.384222
C20	H41	1.083379
C20	C22	1.386705
C21	H42	1.081643
C21	C23	1.388341
C22	C24	1.392302
C23	C24	1.381839
C23	H43	1.081557
C24	H44	1.082009
C25	C26	1.389093
C25	C27	1.386306
C26	C28	1.385918
C26	H45	1.082531
C27	H46	1.082076
C27	C29	1.386728
C28	C30	1.387638
C28	H47	1.081736
C29	C30	1.386449
C29	H48	1.081956
C30	H49	1.081445

Total SCF energy

	Value	Units
Total Energy	-11427.11458296	Eh
Nuclear Repulsion	5513.88103371	Eh
Electronic Energy	-16940.99561667	Eh
One Electron Energy	-26858.43663034	Eh
Two Electron Energy	9917.44101367	Eh
Potential Energy	-22834.85639508	Eh
Kinetic Energy	11407.74181212	Eh
Virial Ratio	2.00169821
Dispersion correction	-0.029527640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-143.22939	143.24366	0.01427
y	119.50430	-118.65465	0.84965
z	15.67540	-14.65311	1.02229
μ [Debye]			3.37896

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11458296	Eh
Final Single Point Energy	-11427.1441106
Nuclear Repulsion	5513.88103371	Eh
Dispersion correction	-0.029527640	Eh

Report data

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