Tralomethrin_CONF40_octanol

Title:	Tralomethrin_CONF40_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407671
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_CONF40_octanol
Br	3.851410	0.579943	0.066531
Br	2.601545	-1.640161	2.396671
Br	0.712634	-2.850017	0.203537
Br	3.805730	-2.846332	-0.250893
O	-2.445189	-0.493893	-0.619754
O	-1.726870	0.315484	1.339952
O	-4.793830	3.883918	-1.277077
N	-4.623888	-2.830638	-1.398696
C	0.524891	1.540183	-0.547573
C	1.034278	0.360464	0.216624
C	-0.256666	0.237334	-0.555142
C	2.213000	-0.460501	-0.218786
C	1.134113	1.934710	-1.871440
C	0.021980	2.724936	0.239685
C	-1.513520	0.046915	0.188068
C	2.338128	-1.820785	0.491108
C	-3.720081	-0.765785	-0.074880
C	-4.680606	0.402745	-0.196810
C	-4.216682	-1.923053	-0.825299
C	-4.266091	1.625651	-0.697093
C	-5.997905	0.226145	0.217018
C	-5.176480	2.674460	-0.764173
C	-6.897731	1.272748	0.115392
C	-6.491703	2.509160	-0.368736
C	-3.757561	4.555019	-0.685939
C	-3.528709	4.514333	0.684586
C	-2.960450	5.335350	-1.513167
C	-2.495036	5.269999	1.220932
C	-1.934253	6.087855	-0.961032
C	-1.694884	6.059086	0.406417
H	0.917994	0.453653	1.292037
H	-0.212879	-0.293130	-1.499665
H	2.172939	-0.656539	-1.293630
H	1.989675	2.593961	-1.721104
H	1.463742	1.085452	-2.469791
H	0.399064	2.480801	-2.465331
H	-0.347053	2.462489	1.228709
H	0.830568	3.445680	0.373159
H	-0.781111	3.228346	-0.301716
H	-3.643783	-1.068325	0.975881
H	-3.255840	1.787311	-1.050838
H	-6.325911	-0.727596	0.612823
H	-7.923782	1.131108	0.427771
H	-7.189099	3.334109	-0.438697
H	-4.150000	3.912601	1.336319
H	-3.149118	5.356603	-2.579368
H	-2.320990	5.241706	2.288987
H	-1.315990	6.696480	-1.608468
H	-0.892326	6.646043	0.833212

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	1.961713
Br2	C16	1.932145
Br3	C16	1.945314
Br4	C16	1.938084
O5	C17	1.412856
O5	C15	1.346498
O6	C15	1.201867
O7	C25	1.368822
O7	C22	1.368313
N8	C19	1.148177
C9	C13	1.509777
C9	C14	1.508753
C9	C11	1.519310
C9	C10	1.495062
C10	H31	1.085688
C10	C12	1.500983
C10	C11	1.509079
C11	C15	1.472516
C11	H32	1.084174
C12	H33	1.093309
C12	C16	1.539474
C13	H35	1.089917
C13	H34	1.090504
C13	H36	1.091430
C14	H39	1.091555
C14	H37	1.087765
C14	H38	1.091376
C17	H40	1.096107
C17	C19	1.465950
C17	C18	1.517543
C18	C20	1.384776
C18	C21	1.392019
C20	H41	1.082532
C20	C22	1.390435
C21	H42	1.083453
C21	C23	1.383977
C22	C24	1.383295
C23	C24	1.388508
C23	H43	1.081861
C24	H44	1.082496
C25	C26	1.390096
C25	C27	1.388744
C26	C28	1.388228
C26	H45	1.082977
C27	H46	1.082974
C27	C29	1.387154
C28	H47	1.082513
C28	C30	1.387925
C29	H48	1.082519
C29	C30	1.388539
C30	H49	1.082022

Solvation input


CPCM Dielectric	-0.03055626Eh
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	-11427.14470587	Eh
Nuclear Repulsion	5633.27147073	Eh
Electronic Energy	-17060.41617660	Eh
One Electron Energy	-27096.74236772	Eh
Two Electron Energy	10036.32619112	Eh
Potential Energy	-22834.79649441	Eh
Kinetic Energy	11407.65178853	Eh
Virial Ratio	2.00170876
Dispersion correction	-0.032458226	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-133.50269	133.63003	0.12735
y	108.03314	-106.22894	1.80419
z	-25.45670	25.49384	0.03714
μ [Debye]			4.59827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14470587	Eh
Final Single Point Energy	-11427.1771641
CPCM Dielectric	-0.03055626	Eh
Nuclear Repulsion	5633.27147073	Eh
Dispersion correction	-0.032458226	Eh

Report data

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