Tralomethrin_CONF4_gas

Title:	Tralomethrin_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406495
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_CONF4_gas
Br	3.539836	-1.134994	-1.151268
Br	0.863501	1.071217	-1.026132
Br	0.456811	0.313480	1.996020
Br	3.197329	1.469544	1.043242
O	-1.630737	-2.839520	-0.124497
O	-1.685107	-3.054232	2.100226
O	-2.856824	1.942256	-1.371421
N	-3.791417	-3.648123	-2.494712
C	1.339694	-3.582341	0.059172
C	1.144180	-2.104299	-0.048547
C	0.422304	-2.870911	1.036572
C	2.219405	-1.115401	0.294562
C	2.606084	-4.139168	0.670799
C	0.809005	-4.453207	-1.054219
C	-1.054767	-2.938304	1.088195
C	1.728386	0.323852	0.523884
C	-3.047731	-2.750403	-0.155892
C	-3.513810	-1.328541	0.041783
C	-3.449424	-3.256405	-1.470641
C	-2.954134	-0.313592	-0.725220
C	-4.487642	-1.037553	0.982292
C	-3.388250	0.989453	-0.557919
C	-4.923518	0.271746	1.134744
C	-4.382836	1.288409	0.368068
C	-2.296050	3.070989	-0.847940
C	-2.150402	4.142003	-1.720216
C	-1.833534	3.160330	0.458192
C	-1.535165	5.302789	-1.282092
C	-1.224916	4.332202	0.882684
C	-1.071374	5.407094	0.021732
H	0.526137	-1.801373	-0.886814
H	0.828349	-2.791980	2.038337
H	2.758577	-1.413661	1.197112
H	3.400213	-4.201397	-0.073293
H	2.979396	-3.548060	1.507101
H	2.422762	-5.145416	1.049700
H	0.527741	-5.436822	-0.674892
H	-0.052058	-4.030260	-1.563764
H	1.591277	-4.598142	-1.800562
H	-3.493690	-3.396899	0.606415
H	-2.188920	-0.524261	-1.461780
H	-4.906614	-1.825080	1.595055
H	-5.692868	0.501587	1.859264
H	-4.729546	2.307178	0.484088
H	-2.512590	4.054546	-2.736244
H	-1.925008	2.325899	1.139708
H	-1.420511	6.132329	-1.967248
H	-0.858864	4.394081	1.898941
H	-0.591611	6.314888	0.360818

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	1.958149
Br2	C16	1.925910
Br3	C16	1.945301
Br4	C16	1.933943
O5	C17	1.420141
O5	C15	1.346151
O6	C15	1.197904
O7	C25	1.364748
O7	C22	1.360894
N8	C19	1.148531
C9	C10	1.494803
C9	C13	1.512576
C9	C14	1.509860
C9	C11	1.517580
C10	C12	1.500584
C10	H31	1.084635
C10	C11	1.512046
C11	H32	1.083806
C11	C15	1.479509
C12	C16	1.537900
C12	H33	1.092823
C13	H35	1.090033
C13	H36	1.090737
C13	H34	1.090040
C14	H38	1.086255
C14	H37	1.091099
C14	H39	1.090864
C17	C18	1.509303
C17	C19	1.464910
C17	H40	1.094508
C18	C21	1.384767
C18	C20	1.389839
C20	H41	1.082799
C20	C22	1.383609
C21	C23	1.388342
C21	H42	1.082227
C22	C24	1.391412
C23	H43	1.081506
C23	C24	1.383377
C24	H44	1.082386
C25	C27	1.388483
C25	C26	1.388938
C26	C28	1.384880
C26	H45	1.082193
C27	C29	1.387045
C27	H46	1.081252
C28	H47	1.081999
C28	C30	1.387782
C29	H48	1.081943
C29	C30	1.385715
C30	H49	1.081315

Total SCF energy

	Value	Units
Total Energy	-11427.11118240	Eh
Nuclear Repulsion	6022.95540480	Eh
Electronic Energy	-17450.06658720	Eh
One Electron Energy	-27876.43546883	Eh
Two Electron Energy	10426.36888163	Eh
Potential Energy	-22834.83729016	Eh
Kinetic Energy	11407.72610777	Eh
Virial Ratio	2.00169929
Dispersion correction	-0.035340209	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.37963	84.92010	0.54047
y	-28.20030	28.51040	0.31009
z	-4.36082	5.48199	1.12117
μ [Debye]			3.26034

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1111824	Eh
Final Single Point Energy	-11427.14652261
Nuclear Repulsion	6022.9554048	Eh
Dispersion correction	-0.035340209	Eh

Report data

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