Tralomethrin_CONF122_octanol

Title:	Tralomethrin_CONF122_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406438
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_CONF122_octanol
Br	4.179225	-2.102976	-0.568688
Br	2.259638	-2.871217	2.197479
Br	-0.331106	-2.533375	0.468701
Br	1.842641	-4.604300	-0.400597
O	-1.217162	1.345580	-0.047463
O	0.314188	1.481590	1.569236
O	-5.255367	5.184940	-1.253672
N	-2.819037	0.380596	2.775313
C	2.296132	0.845521	-0.824843
C	2.028693	-0.364696	0.009306
C	0.864390	0.440477	-0.518619
C	2.247077	-1.766029	-0.478411
C	2.700577	0.715041	-2.274272
C	2.928551	2.033216	-0.143383
C	0.010184	1.140860	0.455496
C	1.586525	-2.852962	0.387388
C	-2.170647	1.973495	0.802124
C	-3.386247	2.283616	-0.031363
C	-2.515811	1.071295	1.908830
C	-3.734135	3.609429	-0.239938
C	-4.130639	1.254687	-0.597708
C	-4.833416	3.907613	-1.037908
C	-5.231089	1.567498	-1.378162
C	-5.582826	2.889481	-1.609026
C	-4.350781	6.210303	-1.344759
C	-3.181986	6.098639	-2.088296
C	-4.677885	7.400083	-0.711265
C	-2.333186	7.191818	-2.181236
C	-3.825862	8.489468	-0.824908
C	-2.648078	8.388986	-1.552005
H	2.237225	-0.218134	1.064531
H	0.330342	0.031962	-1.368901
H	1.870701	-1.890862	-1.497241
H	2.403183	1.611266	-2.821411
H	3.782752	0.617565	-2.366728
H	2.241503	-0.135041	-2.778784
H	2.696783	2.096447	0.917433
H	4.014032	1.968091	-0.236180
H	2.611966	2.964295	-0.616617
H	-1.764724	2.891108	1.237082
H	-3.151676	4.397941	0.221125
H	-3.861679	0.218913	-0.429788
H	-5.819632	0.775481	-1.821752
H	-6.439415	3.131581	-2.225340
H	-2.931709	5.174942	-2.595343
H	-5.594696	7.472943	-0.139630
H	-1.421488	7.104920	-2.758214
H	-4.084131	9.418573	-0.333391
H	-1.982205	9.238064	-1.632352

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	1.963385
Br2	C16	1.931280
Br3	C16	1.945779
Br4	C16	1.937447
O5	C15	1.342109
O5	C17	1.423098
O6	C15	1.203716
O7	C25	1.370380
O7	C22	1.362410
N8	C19	1.148827
C9	C13	1.510445
C9	C14	1.508297
C9	C11	1.519118
C9	C10	1.493972
C10	H31	1.085572
C10	C11	1.510831
C10	C12	1.499765
C11	H32	1.084007
C11	C15	1.472788
C12	H33	1.093278
C12	C16	1.538623
C13	H35	1.090483
C13	H34	1.091340
C13	H36	1.089918
C14	H38	1.091385
C14	H37	1.087679
C14	H39	1.091368
C17	H40	1.093607
C17	C19	1.468980
C17	C18	1.506174
C18	C20	1.386474
C18	C21	1.390525
C20	H41	1.083323
C20	C22	1.390715
C21	H42	1.083219
C21	C23	1.384900
C22	C24	1.387222
C23	C24	1.387320
C23	H43	1.081871
C24	H44	1.082682
C25	C27	1.387043
C25	C26	1.389747
C26	H45	1.083029
C26	C28	1.387134
C27	C29	1.387666
C27	H46	1.082875
C28	C30	1.388632
C28	H47	1.082427
C29	H48	1.082371
C29	C30	1.387783
C30	H49	1.082024

Solvation input


CPCM Dielectric	-0.03318871Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14625843	Eh
Nuclear Repulsion	5473.73413314	Eh
Electronic Energy	-16900.88039157	Eh
One Electron Energy	-26778.49310336	Eh
Two Electron Energy	9877.61271179	Eh
Potential Energy	-22834.81654185	Eh
Kinetic Energy	11407.67028342	Eh
Virial Ratio	2.00170727
Dispersion correction	-0.028637661	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.10125	87.42885	0.32759
y	165.18390	-163.28468	1.89922
z	-35.04772	32.23034	-2.81738
μ [Debye]			8.67643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14625843	Eh
Final Single Point Energy	-11427.17489609
CPCM Dielectric	-0.03318871	Eh
Nuclear Repulsion	5473.73413314	Eh
Dispersion correction	-0.028637661	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License