Tralomethrin_CONF119_water

Title:	Tralomethrin_CONF119_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443574
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_CONF119_water
Br	3.557495	-3.261519	-0.863237
Br	3.652348	-1.164612	1.884739
Br	0.549425	-1.489143	2.200263
Br	2.391747	-4.016056	2.276418
O	-1.355771	0.906492	-0.598042
O	0.750703	1.642520	-0.595916
O	-6.024852	4.346035	-1.627110
N	-1.045643	2.928886	2.106201
C	1.163631	-1.086423	-2.200345
C	1.703183	-1.147349	-0.808492
C	0.288558	-0.671409	-1.028328
C	1.957462	-2.435850	-0.084057
C	0.721672	-2.339366	-2.917488
C	1.749122	-0.053130	-3.129192
C	-0.030743	0.733882	-0.729163
C	2.146917	-2.289525	1.435063
C	-1.811143	2.215924	-0.293920
C	-3.318126	2.225646	-0.353752
C	-1.362885	2.601289	1.050034
C	-3.944499	3.281813	-0.999417
C	-4.058870	1.218668	0.253649
C	-5.332830	3.319661	-1.050275
C	-5.442518	1.272690	0.193159
C	-6.084874	2.313749	-0.459474
C	-5.474754	5.061333	-2.665588
C	-4.918199	4.431657	-3.771682
C	-5.556346	6.443557	-2.598025
C	-4.432018	5.206679	-4.814448
C	-5.077897	7.205822	-3.654973
C	-4.508998	6.592685	-4.762148
H	2.416108	-0.360175	-0.584755
H	-0.510656	-1.370251	-0.810250
H	1.141781	-3.145813	-0.246289
H	1.565919	-2.815198	-3.417118
H	0.258086	-3.073820	-2.259465
H	-0.012487	-2.083204	-3.682530
H	2.114771	0.831186	-2.612079
H	2.591457	-0.488036	-3.669267
H	1.010280	0.263650	-3.866522
H	-1.404655	2.946852	-0.999082
H	-3.347195	4.064068	-1.451602
H	-3.571335	0.401202	0.768546
H	-6.031897	0.491955	0.654690
H	-7.165669	2.349398	-0.507065
H	-4.865531	3.351488	-3.826815
H	-5.996026	6.917584	-1.729786
H	-3.996234	4.719632	-5.676794
H	-5.145130	8.284549	-3.604565
H	-4.131022	7.189615	-5.581266

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	1.961876
Br2	C16	1.932346
Br3	C16	1.943739
Br4	C16	1.936164
O5	C15	1.342641
O5	C17	1.419319
O6	C15	1.205834
O7	C25	1.375753
O7	C22	1.365678
N8	C19	1.150413
C9	C10	1.494016
C9	C11	1.520399
C9	C14	1.507730
C9	C13	1.509797
C10	C11	1.508645
C10	H31	1.085340
C10	C12	1.499900
C11	C15	1.471834
C11	H32	1.083827
C12	H33	1.093482
C12	C16	1.537865
C13	H34	1.090321
C13	H36	1.090824
C13	H35	1.089646
C14	H37	1.087713
C14	H38	1.091033
C14	H39	1.090822
C17	C19	1.468214
C17	C18	1.508202
C17	H40	1.093957
C18	C21	1.389835
C18	C20	1.387341
C20	H41	1.083128
C20	C22	1.389778
C21	H42	1.082155
C21	C23	1.386023
C22	C24	1.387975
C23	H43	1.081631
C23	C24	1.386490
C24	H44	1.082429
C25	C27	1.386277
C25	C26	1.389133
C26	C28	1.387225
C26	H45	1.082857
C27	C29	1.388200
C27	H46	1.082524
C28	H47	1.082018
C28	C30	1.389127
C29	H48	1.081995
C29	C30	1.387595
C30	H49	1.081733

Solvation input


CPCM Dielectric	-0.03980543Eh
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	-11427.13063729	Eh
Nuclear Repulsion	5438.52850934	Eh
Electronic Energy	-16865.65914663	Eh
One Electron Energy	-26708.12938644	Eh
Two Electron Energy	9842.47023981	Eh
Potential Energy	-22834.78654778	Eh
Kinetic Energy	11407.65591049	Eh
Virial Ratio	2.00170716
Dispersion correction	-0.028436112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-126.25482	124.63052	-1.62429
y	116.61824	-117.55542	-0.93718
z	-92.12088	89.08068	-3.04020
μ [Debye]			9.07938

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13063729	Eh
Final Single Point Energy	-11427.1590734
CPCM Dielectric	-0.03980543	Eh
Nuclear Repulsion	5438.52850934	Eh
Dispersion correction	-0.028436112	Eh

Report data

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