Tralomethrin_CONF107_water

Title:	Tralomethrin_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403475
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_CONF107_water
Br	3.341978	-3.717833	0.126139
Br	3.975507	-0.319025	0.143468
Br	1.362774	0.141648	1.814132
Br	3.594115	-1.747038	2.921358
O	-1.834058	0.036697	-0.522753
O	-0.192466	0.121222	-2.032180
O	-6.780698	3.230797	-1.286588
N	-0.585987	3.142056	-0.197724
C	0.170542	-2.928859	-1.189427
C	1.198149	-2.028277	-0.587825
C	-0.265626	-1.675780	-0.450045
C	1.996809	-2.380292	0.630647
C	-0.201922	-4.227962	-0.515319
C	0.101031	-3.002731	-2.693579
C	-0.725453	-0.444817	-1.110822
C	2.692722	-1.183552	1.302474
C	-2.288850	1.305594	-0.965776
C	-3.633814	1.600390	-0.349408
C	-1.319985	2.326635	-0.544050
C	-4.572948	2.261428	-1.128379
C	-3.911894	1.266543	0.970608
C	-5.797150	2.608061	-0.570595
C	-5.151829	1.590082	1.499817
C	-6.093882	2.268264	0.741337
C	-6.468343	4.177437	-2.232070
C	-7.243805	4.190612	-3.382728
C	-5.473793	5.127456	-2.032988
C	-7.021299	5.166814	-4.343610
C	-5.254133	6.088922	-3.009326
C	-6.022724	6.114822	-4.165739
H	1.736965	-1.433734	-1.318984
H	-0.732613	-1.872398	0.508168
H	1.367797	-2.855857	1.388030
H	0.477728	-5.025484	-0.816738
H	-0.192890	-4.167466	0.572739
H	-1.209289	-4.521883	-0.813077
H	0.749293	-3.805961	-3.046892
H	-0.915111	-3.228805	-3.019590
H	0.419289	-2.086007	-3.184816
H	-2.363429	1.343209	-2.056205
H	-4.343520	2.501098	-2.159862
H	-3.178511	0.762137	1.585364
H	-5.384805	1.325556	2.522402
H	-7.055883	2.530483	1.162597
H	-8.018328	3.446886	-3.520962
H	-4.876979	5.129063	-1.129746
H	-7.628597	5.177703	-5.239111
H	-4.478038	6.827285	-2.856263
H	-5.846425	6.869942	-4.919845

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	1.962912
Br2	C16	1.932935
Br3	C16	1.945947
Br4	C16	1.936701
O5	C15	1.344130
O5	C17	1.418874
O6	C15	1.205560
O7	C25	1.373910
O7	C22	1.366679
N8	C19	1.150481
C9	C10	1.492967
C9	C14	1.507568
C9	C13	1.510238
C9	C11	1.518926
C10	C11	1.511911
C10	H31	1.085540
C10	C12	1.498815
C11	C15	1.470829
C11	H32	1.083932
C12	H33	1.093365
C12	C16	1.538776
C13	H36	1.090797
C13	H35	1.089776
C13	H34	1.090330
C14	H39	1.087651
C14	H38	1.090842
C14	H37	1.090987
C17	C18	1.508556
C17	H40	1.093623
C17	C19	1.469380
C18	C20	1.387710
C18	C21	1.389685
C20	H41	1.083529
C20	C22	1.389226
C21	C23	1.386427
C21	H42	1.081758
C22	C24	1.387327
C23	C24	1.386610
C23	H43	1.081634
C24	H44	1.082435
C25	C26	1.387634
C25	C27	1.389712
C26	C28	1.387722
C26	H45	1.082646
C27	C29	1.387769
C27	H46	1.082606
C28	C30	1.388348
C28	H47	1.082059
C29	H48	1.082096
C29	C30	1.388774
C30	H49	1.081648

Solvation input


CPCM Dielectric	-0.03783193Eh
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	-11427.12965187	Eh
Nuclear Repulsion	5461.89853409	Eh
Electronic Energy	-16889.02818596	Eh
One Electron Energy	-26755.26105815	Eh
Two Electron Energy	9866.23287219	Eh
Potential Energy	-22834.77136679	Eh
Kinetic Energy	11407.64171492	Eh
Virial Ratio	2.00170832
Dispersion correction	-0.028852171	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-162.52120	160.21874	-2.30246
y	58.75105	-60.53034	-1.77929
z	-70.68426	70.44767	-0.23659
μ [Debye]			7.42064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12965187	Eh
Final Single Point Energy	-11427.15850404
CPCM Dielectric	-0.03783193	Eh
Nuclear Repulsion	5461.89853409	Eh
Dispersion correction	-0.028852171	Eh

Report data

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