Tralomethrin_CONF62_octanol

Title:	Tralomethrin_CONF62_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403507
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_CONF62_octanol
Br	3.411758	-2.173282	-1.369469
Br	3.355218	0.887404	0.232258
Br	1.563401	-0.363364	2.488738
Br	4.374022	-1.592950	1.873039
O	-2.530136	-0.960342	0.888190
O	-1.410041	0.623616	-0.221276
O	-5.606823	2.878913	-2.388413
N	-5.273455	-1.166637	2.723830
C	-0.064208	-2.084246	-1.315854
C	0.883185	-1.214394	-0.548750
C	-0.451697	-1.555907	0.055896
C	2.146266	-1.738701	0.069116
C	0.136861	-3.577333	-1.403796
C	-0.677956	-1.496983	-2.562254
C	-1.469200	-0.498767	0.206790
C	2.818291	-0.773966	1.061258
C	-3.635939	-0.074369	1.006060
C	-4.341114	0.138221	-0.314005
C	-4.536665	-0.702749	1.974822
C	-4.641525	1.432413	-0.709729
C	-4.664361	-0.947502	-1.118440
C	-5.254757	1.643832	-1.938148
C	-5.285704	-0.720702	-2.336943
C	-5.575845	0.568250	-2.755956
C	-4.915316	3.999038	-2.008063
C	-3.526256	4.043288	-1.988017
C	-5.665468	5.125419	-1.702314
C	-2.893644	5.229025	-1.643147
C	-5.018398	6.308097	-1.373585
C	-3.632350	6.363854	-1.335184
H	0.962171	-0.206603	-0.943964
H	-0.471413	-2.314891	0.830630
H	1.962918	-2.676270	0.600962
H	0.783009	-3.834314	-2.243788
H	0.567622	-4.010199	-0.500877
H	-0.824365	-4.067687	-1.567463
H	-1.663849	-1.926571	-2.749698
H	-0.784143	-0.414536	-2.520505
H	-0.047622	-1.728149	-3.422719
H	-3.324164	0.887016	1.427834
H	-4.387356	2.262377	-0.062299
H	-4.435164	-1.959036	-0.807275
H	-5.540091	-1.556257	-2.975551
H	-6.051368	0.742670	-3.712985
H	-2.936777	3.168730	-2.234716
H	-6.746940	5.076539	-1.727916
H	-1.812001	5.262906	-1.621393
H	-5.605430	7.186704	-1.138816
H	-3.130454	7.284991	-1.069702

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	1.964652
Br2	C16	1.932791
Br3	C16	1.944490
Br4	C16	1.936497
O5	C15	1.342737
O5	C17	1.421844
O6	C15	1.202699
O7	C22	1.360924
O7	C25	1.370229
N8	C19	1.148505
C9	C11	1.520193
C9	C13	1.509129
C9	C14	1.508336
C9	C10	1.497546
C10	C11	1.504705
C10	H31	1.085392
C10	C12	1.500676
C11	C15	1.475000
C11	H32	1.084739
C12	H33	1.093395
C12	C16	1.538401
C13	H34	1.090474
C13	H36	1.091416
C13	H35	1.090042
C14	H38	1.088444
C14	H37	1.091635
C14	H39	1.091402
C17	C18	1.511634
C17	H40	1.095152
C17	C19	1.464469
C18	C20	1.386282
C18	C21	1.389388
C20	C22	1.389160
C20	H41	1.082870
C21	C23	1.386454
C21	H42	1.082846
C22	C24	1.388807
C23	C24	1.386056
C23	H43	1.081982
C24	H44	1.082797
C25	C27	1.387424
C25	C26	1.389909
C26	C28	1.387482
C26	H45	1.083142
C27	C29	1.387620
C27	H46	1.082879
C28	H47	1.082392
C28	C30	1.388656
C29	H48	1.082439
C29	C30	1.387700
C30	H49	1.082069

Solvation input


CPCM Dielectric	-0.03106256Eh
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	-11427.14523688	Eh
Nuclear Repulsion	5534.31354446	Eh
Electronic Energy	-16961.45878133	Eh
One Electron Energy	-26899.05250429	Eh
Two Electron Energy	9937.59372296	Eh
Potential Energy	-22834.80855852	Eh
Kinetic Energy	11407.66332164	Eh
Virial Ratio	2.00170779
Dispersion correction	-0.030021433	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-158.32541	158.70069	0.37529
y	37.05169	-37.41682	-0.36513
z	-54.95285	53.76577	-1.18708
μ [Debye]			3.29779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14523688	Eh
Final Single Point Energy	-11427.17525831
CPCM Dielectric	-0.03106256	Eh
Nuclear Repulsion	5534.31354446	Eh
Dispersion correction	-0.030021433	Eh

Report data

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