Tralomethrin_CONF87_water

Title:	Tralomethrin_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406317
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_CONF87_water
Br	4.021980	-1.547853	-0.836751
Br	3.202742	-0.032756	2.144745
Br	0.795874	-2.024565	2.464356
Br	3.710326	-3.134804	2.185923
O	-2.371787	-0.978862	-0.165011
O	-1.075994	0.830163	0.049188
O	-5.168744	4.130399	-1.213186
N	-5.458465	-1.858026	0.622118
C	0.741831	-0.955024	-1.867841
C	1.312123	-0.843534	-0.490001
C	-0.127208	-1.255521	-0.656781
C	2.299908	-1.828254	0.060695
C	1.055527	-2.141892	-2.745696
C	0.556846	0.322492	-2.647166
C	-1.191690	-0.338531	-0.219686
C	2.504671	-1.744981	1.581660
C	-3.501668	-0.186290	0.168952
C	-3.906631	0.756080	-0.941306
C	-4.581472	-1.141298	0.421919
C	-4.306580	2.041210	-0.614904
C	-3.899519	0.330113	-2.263882
C	-4.724785	2.904583	-1.618683
C	-4.305765	1.209314	-3.255332
C	-4.727906	2.494264	-2.945337
C	-5.020824	5.233950	-2.018407
C	-6.092577	6.111413	-2.085557
C	-3.832461	5.508456	-2.683030
C	-5.971009	7.280388	-2.823648
C	-3.730466	6.674565	-3.427948
C	-4.794248	7.564169	-3.502283
H	1.462065	0.179786	-0.160592
H	-0.360932	-2.307015	-0.532436
H	2.002566	-2.853867	-0.175031
H	1.969581	-1.970412	-3.314545
H	1.171429	-3.071599	-2.189256
H	0.245642	-2.292704	-3.460782
H	1.448349	0.512212	-3.246275
H	-0.289745	0.238789	-3.330217
H	0.399083	1.193559	-2.015532
H	-3.333501	0.368992	1.097856
H	-4.300646	2.374285	0.415971
H	-3.586764	-0.672588	-2.524925
H	-4.307265	0.888688	-4.288259
H	-5.056347	3.157125	-3.735008
H	-7.010235	5.884950	-1.557856
H	-2.991546	4.829352	-2.621068
H	-6.805980	7.966888	-2.871349
H	-2.806259	6.889765	-3.947761
H	-4.704646	8.472915	-4.082065

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	1.962031
Br2	C16	1.932895
Br3	C16	1.943529
Br4	C16	1.936581
O5	C15	1.343742
O5	C17	1.419976
O6	C15	1.204792
O7	C22	1.365340
O7	C25	1.374076
N8	C19	1.150172
C9	C10	1.495362
C9	C14	1.507851
C9	C13	1.509202
C9	C11	1.520590
C10	H31	1.085438
C10	C12	1.499553
C10	C11	1.506394
C11	H32	1.084310
C11	C15	1.471409
C12	C16	1.536944
C12	H33	1.093554
C13	H35	1.089685
C13	H36	1.090874
C13	H34	1.090179
C14	H39	1.087478
C14	H37	1.090735
C14	H38	1.091000
C17	H40	1.095208
C17	C19	1.463560
C17	C18	1.511532
C18	C20	1.384939
C18	C21	1.389498
C20	C22	1.388481
C20	H41	1.083364
C21	H42	1.082298
C21	C23	1.386003
C22	C24	1.388662
C23	C24	1.387587
C23	H43	1.081546
C24	H44	1.082053
C25	C27	1.388987
C25	C26	1.386761
C26	C28	1.387826
C26	H45	1.082520
C27	H46	1.082663
C27	C29	1.387485
C28	C30	1.387748
C28	H47	1.082005
C29	C30	1.388724
C29	H48	1.081977
C30	H49	1.081663

Solvation input


CPCM Dielectric	-0.03732309Eh
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	-11427.12962796	Eh
Nuclear Repulsion	5436.61705457	Eh
Electronic Energy	-16863.74668253	Eh
One Electron Energy	-26703.80707042	Eh
Two Electron Energy	9840.06038789	Eh
Potential Energy	-22834.80199696	Eh
Kinetic Energy	11407.67236900	Eh
Virial Ratio	2.00170563
Dispersion correction	-0.029131508	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-143.35761	143.98693	0.62932
y	90.15813	-89.65247	0.50566
z	-95.09257	92.91686	-2.17571
μ [Debye]			5.89865

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12962796	Eh
Final Single Point Energy	-11427.15875947
CPCM Dielectric	-0.03732309	Eh
Nuclear Repulsion	5436.61705457	Eh
Dispersion correction	-0.029131508	Eh

Report data

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