Tralomethrin_CONF78_octanol

Title:	Tralomethrin_CONF78_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443603
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_CONF78_octanol
Br	2.832660	-3.829152	-0.235539
Br	3.882865	-0.648010	-1.059715
Br	2.384115	0.470309	1.461826
Br	4.604042	-1.704060	1.811822
O	-1.702806	0.582279	0.944298
O	-0.944494	0.393898	-1.149538
O	-6.314879	2.911252	-2.230919
N	-3.013621	3.003970	2.765846
C	-0.433591	-2.579134	-0.177545
C	0.851028	-1.813799	-0.218811
C	-0.332779	-1.227299	0.509822
C	2.065677	-2.212524	0.568670
C	-0.614209	-3.759556	0.746181
C	-1.192218	-2.727716	-1.473126
C	-0.991533	-0.023270	-0.023082
C	3.153519	-1.127512	0.664239
C	-2.474817	1.704590	0.563404
C	-3.776037	1.328253	-0.115798
C	-2.767750	2.413362	1.811929
C	-4.407521	2.299184	-0.881378
C	-4.350101	0.077271	0.061487
C	-5.642827	2.021046	-1.450675
C	-5.566282	-0.197058	-0.548877
C	-6.223177	0.768660	-1.292370
C	-6.255608	4.258301	-1.992420
C	-6.264161	5.086986	-3.105984
C	-6.256537	4.794373	-0.709885
C	-6.270136	6.463395	-2.933146
C	-6.246096	6.173151	-0.553501
C	-6.252477	7.013272	-1.658790
H	1.063741	-1.368271	-1.185788
H	-0.316335	-1.284654	1.592469
H	1.792324	-2.488882	1.590813
H	-1.673337	-3.884513	0.978286
H	-0.271312	-4.679825	0.272199
H	-0.089177	-3.652064	1.695279
H	-1.017906	-1.913483	-2.172693
H	-0.886948	-3.651828	-1.967154
H	-2.266086	-2.791217	-1.287481
H	-1.901531	2.385958	-0.074962
H	-3.932741	3.263183	-1.023790
H	-3.870150	-0.683080	0.663100
H	-6.017836	-1.172961	-0.428492
H	-7.179605	0.555593	-1.752999
H	-6.274022	4.655126	-4.099011
H	-6.267178	4.154692	0.163642
H	-6.282302	7.106866	-3.803404
H	-6.239617	6.589945	0.445437
H	-6.247797	8.087285	-1.527511

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	1.961760
Br2	C16	1.932326
Br3	C16	1.944520
Br4	C16	1.937362
O5	C17	1.414448
O5	C15	1.344776
O6	C15	1.202142
O7	C22	1.361213
O7	C25	1.369283
N8	C19	1.148577
C9	C10	1.495890
C9	C14	1.508682
C9	C13	1.509731
C9	C11	1.519899
C10	C11	1.508737
C10	H31	1.085719
C10	C12	1.501493
C11	H32	1.084290
C11	C15	1.472287
C12	H33	1.093559
C12	C16	1.539411
C13	H35	1.090473
C13	H36	1.089954
C13	H34	1.091439
C14	H38	1.091438
C14	H37	1.087545
C14	H39	1.091645
C17	H40	1.095642
C17	C18	1.515295
C17	C19	1.465258
C18	C21	1.387781
C18	C20	1.388377
C20	H41	1.083970
C20	C22	1.388323
C21	H42	1.081862
C21	C23	1.388127
C22	C24	1.389366
C23	H43	1.082026
C23	C24	1.384523
C24	H44	1.082742
C25	C26	1.388098
C25	C27	1.390061
C26	C28	1.387231
C26	H45	1.082914
C27	H46	1.082753
C27	C29	1.387658
C28	C30	1.388042
C28	H47	1.082383
C29	C30	1.388347
C29	H48	1.082422
C30	H49	1.082017

Solvation input


CPCM Dielectric	-0.03130505Eh
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	-11427.14504938	Eh
Nuclear Repulsion	5429.48671958	Eh
Electronic Energy	-16856.63176896	Eh
One Electron Energy	-26689.33941883	Eh
Two Electron Energy	9832.70764987	Eh
Potential Energy	-22834.80376656	Eh
Kinetic Energy	11407.65871717	Eh
Virial Ratio	2.00170818
Dispersion correction	-0.029252151	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-181.47771	180.69465	-0.78306
y	61.82664	-63.01313	-1.18649
z	-29.59921	29.25715	-0.34206
μ [Debye]			3.71654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14504938	Eh
Final Single Point Energy	-11427.17430153
CPCM Dielectric	-0.03130505	Eh
Nuclear Repulsion	5429.48671958	Eh
Dispersion correction	-0.029252151	Eh

Report data

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