Tralomethrin_CONF86_octanol

Title:	Tralomethrin_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443596
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_CONF86_octanol
Br	3.924717	-1.488912	-1.031724
Br	3.198150	0.041455	1.980582
Br	0.856363	-1.993860	2.425433
Br	3.768306	-3.059818	2.019519
O	-2.439615	-1.050707	-0.024999
O	-1.176847	0.786948	0.123922
O	-5.118567	4.087950	-0.915452
N	-5.389782	-2.064698	1.027753
C	0.568589	-0.962970	-1.903202
C	1.213095	-0.829195	-0.559506
C	-0.223476	-1.274183	-0.644819
C	2.249603	-1.787707	-0.052048
C	0.859515	-2.147429	-2.792248
C	0.301714	0.304960	-2.674961
C	-1.283495	-0.380041	-0.147288
C	2.516742	-1.690798	1.459526
C	-3.567624	-0.299353	0.403714
C	-4.085092	0.632831	-0.666471
C	-4.578973	-1.301195	0.747952
C	-4.342470	1.955005	-0.341574
C	-4.287437	0.171210	-1.961779
C	-4.825095	2.818972	-1.314828
C	-4.757755	1.049318	-2.925674
C	-5.034450	2.372493	-2.613300
C	-4.881495	5.147303	-1.751139
C	-3.687653	5.277954	-2.449784
C	-5.859036	6.128464	-1.825223
C	-3.481999	6.406311	-3.230196
C	-5.634916	7.256432	-2.601921
C	-4.450541	7.398413	-3.310917
H	1.356885	0.199778	-0.245031
H	-0.424478	-2.330063	-0.501170
H	1.958930	-2.820530	-0.264012
H	1.731631	-1.957868	-3.418636
H	1.035137	-3.070145	-2.239145
H	0.011153	-2.327998	-3.454752
H	1.144816	0.515744	-3.334927
H	-0.587964	0.196951	-3.298288
H	0.163040	1.175660	-2.037319
H	-3.341733	0.261348	1.317202
H	-4.170772	2.319164	0.664312
H	-4.086101	-0.860389	-2.222483
H	-4.922807	0.699296	-3.936159
H	-5.414604	3.039399	-3.376796
H	-2.920078	4.516541	-2.383860
H	-6.783365	6.011981	-1.273228
H	-2.551843	6.510730	-3.773847
H	-6.396811	8.023429	-2.656346
H	-4.280858	8.276970	-3.919307

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	1.963428
Br2	C16	1.933007
Br3	C16	1.944655
Br4	C16	1.937581
O5	C15	1.342148
O5	C17	1.421525
O6	C15	1.202827
O7	C22	1.362326
O7	C25	1.369965
N8	C19	1.148319
C9	C10	1.496263
C9	C14	1.508138
C9	C13	1.509299
C9	C11	1.519127
C10	H31	1.085521
C10	C11	1.506330
C10	C12	1.500203
C11	H32	1.084398
C11	C15	1.473318
C12	C16	1.538054
C12	H33	1.093683
C13	H35	1.090032
C13	H36	1.091437
C13	H34	1.090358
C14	H39	1.088088
C14	H37	1.091241
C14	H38	1.091664
C17	H40	1.095387
C17	C19	1.464587
C17	C18	1.510641
C18	C20	1.385621
C18	C21	1.389914
C20	C22	1.388016
C20	H41	1.083466
C21	H42	1.082912
C21	C23	1.386134
C22	C24	1.388957
C23	C24	1.387418
C23	H43	1.082052
C24	H44	1.082685
C25	C26	1.389400
C25	C27	1.386994
C26	H45	1.083175
C26	C28	1.387273
C27	C29	1.387732
C27	H46	1.082890
C28	C30	1.388833
C28	H47	1.082428
C29	C30	1.387652
C29	H48	1.082465
C30	H49	1.082032

Solvation input


CPCM Dielectric	-0.03150137Eh
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	-11427.14571763	Eh
Nuclear Repulsion	5454.45590206	Eh
Electronic Energy	-16881.60161969	Eh
One Electron Energy	-26739.47010300	Eh
Two Electron Energy	9857.86848331	Eh
Potential Energy	-22834.82238946	Eh
Kinetic Energy	11407.67667183	Eh
Virial Ratio	2.00170666
Dispersion correction	-0.029182254	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-145.43133	145.88326	0.45193
y	86.36131	-85.80142	0.55989
z	-87.44258	85.28507	-2.15751
μ [Debye]			5.78087

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14571763	Eh
Final Single Point Energy	-11427.17489988
CPCM Dielectric	-0.03150137	Eh
Nuclear Repulsion	5454.45590206	Eh
Dispersion correction	-0.029182254	Eh

Report data

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