Tralomethrin_CONF72_octanol

Title:	Tralomethrin_CONF72_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414457
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_CONF72_octanol
Br	3.142808	-3.247290	-0.876585
Br	3.858842	0.079954	-0.310897
Br	2.008477	0.013305	2.229471
Br	4.433139	-1.943894	2.030405
O	-2.080560	0.032074	1.033008
O	-0.943905	0.699300	-0.770870
O	-5.616454	2.993609	-2.802010
N	-4.269157	1.355010	3.120302
C	-0.243711	-2.404496	-0.780011
C	0.935426	-1.567659	-0.391265
C	-0.377817	-1.360762	0.317585
C	2.107123	-2.128522	0.359766
C	-0.368382	-3.838026	-0.322094
C	-0.845528	-2.169605	-2.143567
C	-1.119984	-0.106877	0.104079
C	3.038288	-1.082132	0.996831
C	-2.945558	1.144931	0.877463
C	-3.923032	0.969581	-0.263587
C	-3.675781	1.245943	2.142958
C	-4.287673	2.085738	-1.000957
C	-4.465101	-0.278553	-0.542475
C	-5.227612	1.952355	-2.015937
C	-5.375322	-0.400009	-1.581211
C	-5.767602	0.708682	-2.314512
C	-5.696590	4.265799	-2.301398
C	-5.286572	5.294151	-3.137671
C	-6.222508	4.539581	-1.044465
C	-5.401048	6.608974	-2.709543
C	-6.316744	5.858608	-0.624466
C	-5.908265	6.897236	-1.450375
H	1.188721	-0.803265	-1.119263
H	-0.479681	-1.780649	1.312106
H	1.773615	-2.796611	1.158401
H	-1.422106	-4.118757	-0.278117
H	0.122022	-4.514163	-1.023311
H	0.050446	-4.016069	0.668359
H	-0.709299	-1.153153	-2.506078
H	-0.377053	-2.838855	-2.867078
H	-1.915050	-2.387340	-2.136978
H	-2.378024	2.073039	0.751374
H	-3.836784	3.046124	-0.781399
H	-4.186801	-1.150616	0.034972
H	-5.796787	-1.368540	-1.815456
H	-6.487391	0.612782	-3.117575
H	-4.887283	5.065433	-4.117879
H	-6.558396	3.741173	-0.394676
H	-5.084738	7.409939	-3.365098
H	-6.721108	6.071894	0.356646
H	-5.989152	7.923145	-1.116081

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	1.962868
Br2	C16	1.932332
Br3	C16	1.944195
Br4	C16	1.938174
O5	C17	1.418050
O5	C15	1.343474
O6	C15	1.202689
O7	C22	1.361367
O7	C25	1.369490
N8	C19	1.148561
C9	C13	1.510046
C9	C14	1.508855
C9	C10	1.497259
C9	C11	1.520553
C10	H31	1.085559
C10	C11	1.506613
C10	C12	1.500496
C11	H32	1.084322
C11	C15	1.472625
C12	H33	1.093338
C12	C16	1.538783
C13	H36	1.090006
C13	H34	1.091365
C13	H35	1.090579
C14	H39	1.091480
C14	H38	1.091253
C14	H37	1.087726
C17	H40	1.095161
C17	C19	1.464550
C17	C18	1.512679
C18	C20	1.386537
C18	C21	1.389049
C20	H41	1.083443
C20	C22	1.389770
C21	H42	1.082308
C21	C23	1.386444
C22	C24	1.388329
C23	H43	1.081922
C23	C24	1.385933
C24	H44	1.082683
C25	C26	1.387435
C25	C27	1.389758
C26	H45	1.082844
C26	C28	1.387501
C27	C29	1.387484
C27	H46	1.082821
C28	C30	1.387757
C28	H47	1.082289
C29	C30	1.388427
C29	H48	1.082396
C30	H49	1.082028

Solvation input


CPCM Dielectric	-0.03148282Eh
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	-11427.14543158	Eh
Nuclear Repulsion	5448.52110811	Eh
Electronic Energy	-16875.66653969	Eh
One Electron Energy	-26727.57643986	Eh
Two Electron Energy	9851.90990017	Eh
Potential Energy	-22834.81688433	Eh
Kinetic Energy	11407.67145275	Eh
Virial Ratio	2.00170709
Dispersion correction	-0.029380732	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-174.97885	174.53746	-0.44139
y	55.72305	-56.59209	-0.86905
z	-47.24230	46.43921	-0.80309
μ [Debye]			3.21013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14543158	Eh
Final Single Point Energy	-11427.17481231
CPCM Dielectric	-0.03148282	Eh
Nuclear Repulsion	5448.52110811	Eh
Dispersion correction	-0.029380732	Eh

Report data

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