Tralomethrin_CONF111_octanol

Title:	Tralomethrin_CONF111_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406445
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_CONF111_octanol
Br	3.893625	-2.680032	1.377048
Br	2.801263	-2.658887	-1.911343
Br	1.316573	0.043802	-1.376166
Br	4.401329	-0.144933	-0.902340
O	-2.127900	-0.519192	0.673235
O	-1.611279	-2.556987	-0.077424
O	-3.855406	4.162410	0.923987
N	-2.905009	-0.409491	-2.611436
C	0.517390	-2.361291	2.293122
C	1.143691	-2.184036	0.947394
C	-0.066900	-1.359491	1.312292
C	2.463006	-1.503346	0.726578
C	1.140617	-1.755268	3.527164
C	-0.181862	-3.669994	2.563766
C	-1.317093	-1.584383	0.567474
C	2.737196	-1.123034	-0.739891
C	-3.356015	-0.563534	-0.037140
C	-4.204219	0.603521	0.400474
C	-3.089523	-0.489094	-1.480327
C	-3.665350	1.883583	0.439147
C	-5.531763	0.386574	0.739151
C	-4.461164	2.945369	0.842752
C	-6.318811	1.460881	1.129616
C	-5.792833	2.740531	1.191769
C	-4.583183	5.307543	0.724637
C	-5.364191	5.479400	-0.411090
C	-4.463982	6.317792	1.666589
C	-6.035828	6.678919	-0.593671
C	-5.132592	7.517509	1.465226
C	-5.922923	7.701368	0.339776
H	0.941774	-3.004733	0.266309
H	0.107416	-0.325563	1.588428
H	2.533378	-0.587772	1.319982
H	1.632632	-0.801062	3.337935
H	0.369835	-1.574939	4.278543
H	1.874022	-2.433234	3.964781
H	-0.996615	-3.533051	3.276855
H	-0.590816	-4.132315	1.667751
H	0.525033	-4.376808	3.001676
H	-3.889970	-1.499526	0.152774
H	-2.633691	2.067397	0.162575
H	-5.948876	-0.611746	0.703894
H	-7.353151	1.298862	1.402626
H	-6.416695	3.562905	1.517528
H	-5.445936	4.690993	-1.149378
H	-3.849054	6.168176	2.545262
H	-6.645730	6.815499	-1.477347
H	-5.037061	8.308349	2.198100
H	-6.445986	8.636408	0.188231

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	1.963255
Br2	C16	1.932679
Br3	C16	1.945385
Br4	C16	1.937114
O5	C15	1.342842
O5	C17	1.419460
O6	C15	1.203494
O7	C25	1.371397
O7	C22	1.361885
N8	C19	1.148821
C9	C14	1.508279
C9	C13	1.509482
C9	C10	1.494877
C9	C11	1.518890
C10	H31	1.085445
C10	C12	1.500897
C10	C11	1.509489
C11	C15	1.472519
C11	H32	1.084271
C12	H33	1.093323
C12	C16	1.539594
C13	H36	1.090426
C13	H35	1.091418
C13	H34	1.090136
C14	H39	1.091353
C14	H37	1.091362
C14	H38	1.088038
C17	C19	1.469472
C17	C18	1.507638
C17	H40	1.094192
C18	C21	1.387134
C18	C20	1.389401
C20	C22	1.386941
C20	H41	1.083790
C21	C23	1.387820
C21	H42	1.082529
C22	C24	1.391802
C23	C24	1.384926
C23	H43	1.081963
C24	H44	1.082415
C25	C27	1.386393
C25	C26	1.389023
C26	C28	1.386823
C26	H45	1.083207
C27	H46	1.082861
C27	C29	1.388131
C28	C30	1.389055
C28	H47	1.082367
C29	C30	1.387467
C29	H48	1.082432
C30	H49	1.082063

Solvation input


CPCM Dielectric	-0.03273831Eh
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	-11427.14638087	Eh
Nuclear Repulsion	5459.16753238	Eh
Electronic Energy	-16886.31391324	Eh
One Electron Energy	-26750.04619608	Eh
Two Electron Energy	9863.73228284	Eh
Potential Energy	-22834.80884394	Eh
Kinetic Energy	11407.66246307	Eh
Virial Ratio	2.00170797
Dispersion correction	-0.028459701	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-158.47022	156.85596	-1.61426
y	67.61289	-66.57176	1.04113
z	53.39037	-50.40813	2.98224
μ [Debye]			9.01660

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14638087	Eh
Final Single Point Energy	-11427.17484057
CPCM Dielectric	-0.03273831	Eh
Nuclear Repulsion	5459.16753238	Eh
Dispersion correction	-0.028459701	Eh

Report data

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