Tralomethrin_CONF47_gas

Title:	Tralomethrin_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443702
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_CONF47_gas
Br	3.456458	-1.605640	-1.513144
Br	3.159269	1.023398	0.711974
Br	1.439942	-0.817191	2.590847
Br	4.337636	-1.681520	1.804125
O	-2.565357	-1.191854	0.804119
O	-1.534510	0.603192	-0.048292
O	-5.461375	2.783805	-2.279804
N	-5.241461	-1.827917	2.621806
C	-0.015736	-1.802411	-1.511543
C	0.865753	-1.023579	-0.584318
C	-0.455180	-1.535013	-0.082989
C	2.154913	-1.575185	-0.049691
C	0.284996	-3.245212	-1.843472
C	-0.651907	-1.056707	-2.659767
C	-1.534168	-0.567842	0.210709
C	2.741034	-0.807435	1.147795
C	-3.733226	-0.409208	1.028640
C	-4.456874	-0.099008	-0.259948
C	-4.568059	-1.212556	1.924327
C	-4.622733	1.222276	-0.641291
C	-4.915978	-1.132679	-1.066344
C	-5.241005	1.515112	-1.850758
C	-5.545042	-0.828430	-2.262075
C	-5.702876	0.488478	-2.662987
C	-4.591230	3.795609	-1.983529
C	-3.212206	3.624563	-1.982263
C	-5.147717	5.042764	-1.739459
C	-2.396532	4.715813	-1.724341
C	-4.318767	6.126391	-1.496375
C	-2.940966	5.968374	-1.482543
H	0.888913	0.042371	-0.787568
H	-0.450946	-2.408149	0.560171
H	2.037809	-2.614163	0.268946
H	0.974328	-3.314771	-2.684898
H	0.718693	-3.800606	-1.011881
H	-0.636064	-3.758422	-2.123556
H	-1.602730	-1.514162	-2.938729
H	-0.838882	-0.009241	-2.434374
H	0.005409	-1.095351	-3.529346
H	-3.478534	0.522117	1.545304
H	-4.252679	2.017396	-0.006941
H	-4.793116	-2.164475	-0.762607
H	-5.912929	-1.624557	-2.895063
H	-6.186360	0.728926	-3.600535
H	-2.771334	2.654213	-2.170897
H	-6.223650	5.157087	-1.747932
H	-1.323366	4.579559	-1.717111
H	-4.756146	7.098134	-1.309521
H	-2.296338	6.813993	-1.285557

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	1.958735
Br2	C16	1.927903
Br3	C16	1.943022
Br4	C16	1.934924
O5	C17	1.423679
O5	C15	1.343457
O6	C15	1.199334
O7	C25	1.366996
O7	C22	1.357286
N8	C19	1.148310
C9	C13	1.510725
C9	C11	1.518348
C9	C10	1.497781
C9	C14	1.509704
C10	H31	1.085401
C10	C11	1.502584
C10	C12	1.500676
C11	H32	1.084453
C11	C15	1.478477
C12	H33	1.093032
C12	C16	1.538490
C13	H35	1.090000
C13	H34	1.089961
C13	H36	1.090955
C14	H39	1.090745
C14	H38	1.087634
C14	H37	1.091398
C17	C18	1.510083
C17	H40	1.095069
C17	C19	1.464435
C18	C20	1.385180
C18	C21	1.389074
C20	H41	1.082384
C20	C22	1.389541
C21	C23	1.384941
C21	H42	1.082568
C22	C24	1.388171
C23	C24	1.385600
C23	H43	1.081588
C24	H44	1.081928
C25	C26	1.389592
C25	C27	1.387315
C26	C28	1.386605
C26	H45	1.082372
C27	H46	1.082023
C27	C29	1.385819
C28	H47	1.081805
C28	C30	1.387005
C29	C30	1.386902
C29	H48	1.081896
C30	H49	1.081397

Total SCF energy

	Value	Units
Total Energy	-11427.11331987	Eh
Nuclear Repulsion	5573.98452658	Eh
Electronic Energy	-17001.09784646	Eh
One Electron Energy	-26978.30176836	Eh
Two Electron Energy	9977.20392190	Eh
Potential Energy	-22834.85466663	Eh
Kinetic Energy	11407.74134675	Eh
Virial Ratio	2.00169814
Dispersion correction	-0.030376679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-152.86037	153.23258	0.37221
y	34.83102	-34.78395	0.04707
z	-59.90476	58.70691	-1.19785
μ [Debye]			3.19054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11331987	Eh
Final Single Point Energy	-11427.14369655
Nuclear Repulsion	5573.98452658	Eh
Dispersion correction	-0.030376679	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License