Tralomethrin_CONF38_water

Title:	Tralomethrin_CONF38_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443565
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_CONF38_water
Br	3.777995	0.183259	1.208844
Br	2.191447	-2.872507	1.643835
Br	0.887864	-2.564177	-1.187794
Br	3.995537	-2.512326	-0.909230
O	-2.267031	-0.054423	-0.982515
O	-1.871601	-0.406091	1.188693
O	-5.315910	4.031512	-0.119067
N	-4.539094	-0.915411	-3.209100
C	0.586850	1.513151	0.591327
C	1.010276	0.083357	0.680028
C	-0.138469	0.455655	-0.225292
C	2.287588	-0.432601	0.088403
C	1.382168	2.510492	-0.216167
C	-0.052439	2.121757	1.813988
C	-1.483638	-0.040009	0.108169
C	2.347267	-1.963302	-0.052920
C	-3.598943	-0.520888	-0.802518
C	-4.473533	0.469798	-0.070597
C	-4.108166	-0.738983	-2.157510
C	-4.459982	1.804656	-0.453433
C	-5.290230	0.035241	0.962907
C	-5.262696	2.708433	0.226988
C	-6.106665	0.948044	1.614890
C	-6.090809	2.286980	1.258720
C	-4.158453	4.687685	-0.465375
C	-4.235715	5.600634	-1.506546
C	-2.969657	4.496037	0.227788
C	-3.108852	6.332621	-1.854961
C	-1.848684	5.226485	-0.139603
C	-1.911377	6.145918	-1.178745
H	0.720098	-0.396353	1.609345
H	0.070194	0.504695	-1.287739
H	2.457471	-0.008572	-0.905084
H	1.818720	2.085719	-1.119594
H	0.733932	3.331792	-0.526959
H	2.187772	2.935158	0.383306
H	0.717339	2.595486	2.424996
H	-0.770230	2.893041	1.530766
H	-0.563941	1.394657	2.440338
H	-3.610364	-1.487139	-0.287226
H	-3.832540	2.135596	-1.272866
H	-5.289197	-1.006436	1.256505
H	-6.747229	0.618639	2.421705
H	-6.715667	3.003165	1.776608
H	-5.169994	5.740041	-2.035395
H	-2.910670	3.790652	1.047499
H	-3.170448	7.046416	-2.665870
H	-0.921705	5.077717	0.399188
H	-1.033823	6.713692	-1.457198

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	1.963666
Br2	C16	1.931298
Br3	C16	1.943926
Br4	C16	1.936876
O5	C17	1.422666
O5	C15	1.342946
O6	C15	1.205016
O7	C25	1.374845
O7	C22	1.368621
N8	C19	1.150073
C9	C14	1.507976
C9	C13	1.509724
C9	C10	1.493810
C9	C11	1.520280
C10	C12	1.499253
C10	H31	1.085336
C10	C11	1.509247
C11	H32	1.083854
C11	C15	1.471856
C12	C16	1.538369
C12	H33	1.093470
C13	H36	1.090278
C13	H35	1.091483
C13	H34	1.089583
C14	H39	1.087485
C14	H37	1.091012
C14	H38	1.091017
C17	H40	1.095124
C17	C19	1.463857
C17	C18	1.510654
C18	C21	1.387070
C18	C20	1.388738
C20	H41	1.083824
C20	C22	1.387132
C21	H42	1.082262
C21	C23	1.387392
C22	C24	1.388476
C23	C24	1.385589
C23	H43	1.081564
C24	H44	1.082394
C25	C27	1.389403
C25	C26	1.386897
C26	H45	1.082586
C26	C28	1.388171
C27	H46	1.083039
C27	C29	1.387484
C28	H47	1.082068
C28	C30	1.387830
C29	H48	1.082459
C29	C30	1.388922
C30	H49	1.081667

Solvation input


CPCM Dielectric	-0.03767726Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.13004697	Eh
Nuclear Repulsion	5616.89730264	Eh
Electronic Energy	-17044.02734961	Eh
One Electron Energy	-27063.76579995	Eh
Two Electron Energy	10019.73845034	Eh
Potential Energy	-22834.78673882	Eh
Kinetic Energy	11407.65669185	Eh
Virial Ratio	2.00170704
Dispersion correction	-0.031790436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-131.00574	131.68326	0.67752
y	116.11348	-114.67294	1.44055
z	-3.47427	4.27424	0.79996
μ [Debye]			4.52851

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13004697	Eh
Final Single Point Energy	-11427.1618374
CPCM Dielectric	-0.03767726	Eh
Nuclear Repulsion	5616.89730264	Eh
Dispersion correction	-0.031790436	Eh

Report data

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