Tralomethrin_CONF79_octanol

Title:	Tralomethrin_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443602
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_CONF79_octanol
Br	3.640731	-2.420429	-1.082343
Br	3.559337	0.656352	0.480554
Br	1.337408	-0.410000	2.418275
Br	4.099973	-1.869123	2.279985
O	-2.337290	-0.602067	0.509912
O	-1.085808	0.727025	-0.778291
O	-5.052466	3.078330	-3.153488
N	-4.853651	-0.243264	2.606505
C	0.181903	-2.083704	-1.553562
C	1.090139	-1.275119	-0.682690
C	-0.340499	-1.488676	-0.256968
C	2.198507	-1.875452	0.130909
C	0.264250	-3.590847	-1.582286
C	-0.213734	-1.489838	-2.882848
C	-1.251594	-0.331003	-0.230351
C	2.769038	-0.945923	1.216003
C	-3.317330	0.426290	0.602198
C	-4.135836	0.557115	-0.660261
C	-4.167961	0.037224	1.729157
C	-4.212845	1.791183	-1.289370
C	-4.787223	-0.552841	-1.184171
C	-4.965819	1.915449	-2.450975
C	-5.525068	-0.414417	-2.349363
C	-5.623459	0.814142	-2.983308
C	-4.936698	4.284413	-2.510569
C	-5.756005	4.610919	-1.437401
C	-4.017644	5.195047	-3.008046
C	-5.643146	5.866624	-0.859141
C	-3.922509	6.452059	-2.426382
C	-4.729220	6.790792	-1.349313
H	1.304803	-0.287104	-1.077956
H	-0.520575	-2.220281	0.522859
H	1.866348	-2.790454	0.628128
H	0.995757	-3.925698	-2.318422
H	0.528412	-4.028920	-0.619873
H	-0.703774	-4.005942	-1.868088
H	-0.203495	-0.402036	-2.889608
H	0.482058	-1.826269	-3.653281
H	-1.212943	-1.820424	-3.172196
H	-2.856123	1.385890	0.857631
H	-3.680975	2.639493	-0.876082
H	-4.727258	-1.515454	-0.691288
H	-6.040054	-1.269994	-2.765880
H	-6.204826	0.921245	-3.890437
H	-6.479513	3.898918	-1.059330
H	-3.387739	4.924279	-3.846177
H	-6.280974	6.124808	-0.023673
H	-3.207763	7.165220	-2.816414
H	-4.649926	7.769997	-0.895721

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	1.961884
Br2	C16	1.932031
Br3	C16	1.944797
Br4	C16	1.937974
O5	C15	1.341716
O5	C17	1.423557
O6	C15	1.202974
O7	C25	1.371635
O7	C22	1.361369
N8	C19	1.148296
C9	C14	1.508710
C9	C13	1.509664
C9	C10	1.495701
C9	C11	1.519249
C10	H31	1.085583
C10	C11	1.507836
C10	C12	1.500274
C11	C15	1.473435
C11	H32	1.084345
C12	H33	1.093062
C12	C16	1.538492
C13	H34	1.090470
C13	H36	1.091356
C13	H35	1.089921
C14	H37	1.087871
C14	H39	1.091526
C14	H38	1.091274
C17	C19	1.464576
C17	C18	1.510255
C17	H40	1.094893
C18	C21	1.389528
C18	C20	1.387311
C20	H41	1.083200
C20	C22	1.389870
C21	H42	1.083122
C21	C23	1.386091
C22	C24	1.388793
C23	C24	1.385974
C23	H43	1.081993
C24	H44	1.082747
C25	C26	1.389086
C25	C27	1.386145
C26	C28	1.387053
C26	H45	1.083211
C27	C29	1.388331
C27	H46	1.082848
C28	C30	1.389106
C28	H47	1.082354
C29	H48	1.082398
C29	C30	1.387660
C30	H49	1.082070

Solvation input


CPCM Dielectric	-0.03078596Eh
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	-11427.14602563	Eh
Nuclear Repulsion	5490.57661583	Eh
Electronic Energy	-16917.72264145	Eh
One Electron Energy	-26811.96757026	Eh
Two Electron Energy	9894.24492881	Eh
Potential Energy	-22834.81761412	Eh
Kinetic Energy	11407.67158849	Eh
Virial Ratio	2.00170714
Dispersion correction	-0.029151679	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-158.88842	158.76173	-0.12669
y	48.59363	-49.02609	-0.43246
z	-67.63394	66.45345	-1.18049
μ [Debye]			3.21175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14602563	Eh
Final Single Point Energy	-11427.17517731
CPCM Dielectric	-0.03078596	Eh
Nuclear Repulsion	5490.57661583	Eh
Dispersion correction	-0.029151679	Eh

Report data

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