Tralomethrin_CONF29_water

Title:	Tralomethrin_CONF29_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464761
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF29_water
Br	3.169094	0.753192	-0.712158
Br	0.831915	1.283039	1.779819
Br	0.847588	-1.792059	2.399788
Br	3.505283	-0.147132	2.578941
O	-1.809393	-1.781453	-0.587439
O	-1.341499	-3.944773	-0.845724
O	-3.949215	2.683448	-1.544002
N	-4.024909	-3.016504	-2.848146
C	0.980754	-1.598166	-2.068872
C	0.919411	-0.967516	-0.710838
C	0.444545	-2.387169	-0.885876
C	2.142698	-0.701834	0.116658
C	2.280104	-2.103792	-2.646884
C	0.042427	-1.054320	-3.118549
C	-0.966414	-2.800140	-0.770768
C	1.855983	-0.345355	1.584156
C	-3.203192	-2.059944	-0.553782
C	-3.901260	-0.753948	-0.278286
C	-3.641179	-2.612442	-1.841597
C	-3.625317	0.336038	-1.094888
C	-4.770388	-0.638492	0.794162
C	-4.193554	1.564204	-0.798662
C	-5.366785	0.589864	1.051134
C	-5.073204	1.695044	0.270698
C	-2.750673	2.800672	-2.211235
C	-2.790537	3.199569	-3.537337
C	-1.538777	2.575482	-1.569490
C	-1.600090	3.374068	-4.230986
C	-0.358657	2.737747	-2.278596
C	-0.382674	3.135558	-3.609577
H	0.144803	-0.212848	-0.619927
H	1.115484	-3.172075	-0.553061
H	2.806796	-1.570367	0.118491
H	2.802679	-1.309372	-3.179948
H	2.955543	-2.512378	-1.895734
H	2.074574	-2.901279	-3.362441
H	-0.874017	-0.635097	-2.706286
H	0.540674	-0.258639	-3.674736
H	-0.230611	-1.834520	-3.830788
H	-3.440849	-2.790988	0.224370
H	-2.963333	0.223797	-1.945408
H	-4.975318	-1.492587	1.426272
H	-6.049363	0.692919	1.883725
H	-5.519111	2.657061	0.488404
H	-3.742817	3.373792	-4.021834
H	-1.515303	2.275225	-0.529487
H	-1.630353	3.687421	-5.266101
H	0.586838	2.557612	-1.783497
H	0.542275	3.262392	-4.155755

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	1.964058
Br2	C16	1.933563
Br3	C16	1.942954
Br4	C16	1.936254
O5	C15	1.334896
O5	C17	1.421747
O6	C15	1.206852
O7	C22	1.366726
O7	C25	1.376751
N8	C19	1.150502
C9	C14	1.509320
C9	C13	1.509326
C9	C10	1.498579
C9	C11	1.519712
C10	C12	1.500589
C10	C11	1.507166
C10	H31	1.085268
C11	C15	1.474653
C11	H32	1.084897
C12	C16	1.537151
C12	H33	1.093334
C13	H35	1.089673
C13	H36	1.090986
C13	H34	1.090112
C14	H39	1.091122
C14	H38	1.091193
C14	H37	1.088843
C17	C18	1.506261
C17	H40	1.093813
C17	C19	1.468181
C18	C21	1.385229
C18	C20	1.389623
C20	H41	1.083607
C20	C22	1.385292
C21	C23	1.389454
C21	H42	1.082145
C22	C24	1.390839
C23	H43	1.081546
C23	C24	1.384447
C24	H44	1.082454
C25	C27	1.389690
C25	C26	1.385372
C26	H45	1.082556
C26	C28	1.388799
C27	H46	1.082733
C27	C29	1.386306
C28	H47	1.081928
C28	C30	1.387493
C29	H48	1.082374
C29	C30	1.389367
C30	H49	1.081632

Solvation input


CPCM Dielectric	-0.03860093Eh
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	-11427.12869919	Eh
Nuclear Repulsion	5907.23852082	Eh
Electronic Energy	-17334.36722002	Eh
One Electron Energy	-27643.70480746	Eh
Two Electron Energy	10309.33758744	Eh
Potential Energy	-22834.77570813	Eh
Kinetic Energy	11407.64700894	Eh
Virial Ratio	2.00170777
Dispersion correction	-0.035378535	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-92.43646	93.33658	0.90013
y	-1.94693	2.87918	0.93225
z	-86.91354	87.69569	0.78215
μ [Debye]			3.84735

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12869919	Eh
Final Single Point Energy	-11427.16407773
CPCM Dielectric	-0.03860093	Eh
Nuclear Repulsion	5907.23852082	Eh
Dispersion correction	-0.035378535	Eh

Report data

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