Tralomethrin_CONF13_water

Title:	Tralomethrin_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464756
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_CONF13_water
Br	2.938837	0.467710	-1.388871
Br	0.576867	1.636057	0.842651
Br	0.858628	-1.022749	2.490610
Br	3.372913	0.766677	2.014186
O	-1.849722	-2.105994	-0.225133
O	-1.271823	-4.184331	0.332882
O	-3.546275	2.504649	-0.621978
N	-4.070797	-4.140001	-1.735179
C	0.876470	-2.320813	-1.788302
C	0.816991	-1.272451	-0.723025
C	0.421455	-2.686443	-0.384059
C	2.034989	-0.680425	-0.077448
C	2.188058	-2.925896	-2.225515
C	-0.126279	-2.208307	-2.910869
C	-0.957173	-3.085247	-0.051680
C	1.734101	0.134086	1.193448
C	-3.212042	-2.385514	0.010719
C	-4.002110	-1.100144	-0.136640
C	-3.685092	-3.378692	-0.963986
C	-3.354701	0.113670	-0.309411
C	-5.389530	-1.158368	-0.078653
C	-4.110090	1.269575	-0.468531
C	-6.126266	0.006996	-0.213816
C	-5.495367	1.223660	-0.422126
C	-2.330079	2.680451	-1.235359
C	-1.900672	1.907049	-2.306826
C	-1.557070	3.737247	-0.771159
C	-0.672974	2.185497	-2.891695
C	-0.343570	4.017714	-1.384194
C	0.109363	3.237417	-2.438306
H	0.004414	-0.567893	-0.863538
H	1.148844	-3.278590	0.161001
H	2.756680	-1.458964	0.185200
H	2.644823	-2.325706	-3.012606
H	2.907605	-3.026071	-1.413203
H	2.015405	-3.924276	-2.630179
H	0.307846	-1.631470	-3.729000
H	-0.382159	-3.194589	-3.301248
H	-1.048737	-1.709756	-2.618088
H	-3.358767	-2.803116	1.012869
H	-2.276095	0.166484	-0.325234
H	-5.896856	-2.104053	0.067926
H	-7.206105	-0.032458	-0.169143
H	-6.072276	2.131494	-0.541827
H	-2.504203	1.095028	-2.691134
H	-1.908845	4.340227	0.056614
H	-0.333554	1.572646	-3.716371
H	0.254100	4.843391	-1.021035
H	1.065551	3.443592	-2.898960

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	1.963412
Br2	C16	1.928255
Br3	C16	1.946111
Br4	C16	1.938940
O5	C17	1.410558
O5	C15	1.336288
O6	C15	1.206183
O7	C25	1.373417
O7	C22	1.366324
N8	C19	1.150260
C9	C10	1.495799
C9	C11	1.520731
C9	C14	1.509410
C9	C13	1.509153
C10	C11	1.506891
C10	H31	1.084632
C10	C12	1.500261
C11	H32	1.084815
C11	C15	1.473138
C12	C16	1.539201
C12	H33	1.093593
C13	H36	1.091020
C13	H34	1.090126
C13	H35	1.089786
C14	H37	1.091120
C14	H38	1.091157
C14	H39	1.088670
C17	H40	1.095547
C17	C19	1.469772
C17	C18	1.515948
C18	C21	1.389851
C18	C20	1.386482
C20	H41	1.080014
C20	C22	1.389981
C21	C23	1.385324
C21	H42	1.083137
C22	C24	1.386814
C23	C24	1.386253
C23	H43	1.081483
C24	H44	1.082273
C25	C27	1.389188
C25	C26	1.389454
C26	C28	1.388109
C26	H45	1.082276
C27	H46	1.082838
C27	C29	1.388184
C28	C30	1.387137
C28	H47	1.082073
C29	H48	1.082052
C29	C30	1.387503
C30	H49	1.081206

Solvation input


CPCM Dielectric	-0.03674961Eh
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	-11427.12636475	Eh
Nuclear Repulsion	6047.78458557	Eh
Electronic Energy	-17474.91095031	Eh
One Electron Energy	-27924.99802617	Eh
Two Electron Energy	10450.08707586	Eh
Potential Energy	-22834.76274145	Eh
Kinetic Energy	11407.63637670	Eh
Virial Ratio	2.00170850
Dispersion correction	-0.037072309	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-88.36991	89.10090	0.73099
y	-25.51595	26.70035	1.18441
z	-62.26474	62.18309	-0.08165
μ [Debye]			3.54381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12636475	Eh
Final Single Point Energy	-11427.16343706
CPCM Dielectric	-0.03674961	Eh
Nuclear Repulsion	6047.78458557	Eh
Dispersion correction	-0.037072309	Eh

Report data

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