Tralomethrin_CONF9_gas

Title:	Tralomethrin_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464656
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF9_gas
Br	3.412617	-1.895326	-1.571262
Br	0.848853	0.439966	-1.828804
Br	0.830779	0.677512	1.305070
Br	3.455713	1.276877	-0.279943
O	-1.660414	-2.703238	0.510087
O	-1.389227	-2.233959	2.685008
O	-3.421676	2.325968	1.243120
N	-4.245067	-4.378668	-0.705166
C	1.246747	-3.683634	0.538412
C	1.130985	-2.284693	0.024955
C	0.531288	-2.634560	1.367521
C	2.289722	-1.336694	-0.067588
C	2.548745	-4.177653	1.127968
C	0.502365	-4.769305	-0.201968
C	-0.921279	-2.510060	1.615758
C	1.891859	0.140600	-0.230309
C	-3.060875	-2.443032	0.588314
C	-3.348091	-1.078856	0.012718
C	-3.719508	-3.525887	-0.143422
C	-3.280141	0.017571	0.863688
C	-3.581841	-0.895597	-1.342879
C	-3.454169	1.295846	0.356725
C	-3.766075	0.387243	-1.836409
C	-3.706938	1.486431	-0.997035
C	-2.727742	3.466826	0.952783
C	-1.581676	3.472025	0.167592
C	-3.189814	4.640638	1.531935
C	-0.902653	4.664115	-0.033335
C	-2.496258	5.822368	1.326921
C	-1.353079	5.842838	0.540958
H	0.413834	-2.175019	-0.781392
H	1.087863	-2.316507	2.241524
H	2.925072	-1.396139	0.819844
H	2.355303	-5.010360	1.805345
H	3.217355	-4.533380	0.343937
H	3.082065	-3.418483	1.700314
H	0.221632	-5.577321	0.475085
H	-0.398559	-4.416872	-0.695920
H	1.153533	-5.190862	-0.968881
H	-3.396138	-2.491213	1.628286
H	-3.088270	-0.112145	1.921648
H	-3.637509	-1.743406	-2.013506
H	-3.966507	0.533208	-2.889252
H	-3.859676	2.483060	-1.390430
H	-1.209766	2.559831	-0.279513
H	-4.081928	4.618851	2.143920
H	-0.007397	4.661693	-0.640974
H	-2.857516	6.734665	1.782862
H	-0.816189	6.767951	0.381894

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	1.958060
Br2	C16	1.932011
Br3	C16	1.942049
Br4	C16	1.933708
O5	C17	1.426575
O5	C15	1.343930
O6	C15	1.199376
O7	C25	1.366527
O7	C22	1.359376
N8	C19	1.148479
C9	C10	1.494682
C9	C13	1.512227
C9	C14	1.510281
C9	C11	1.516529
C10	C12	1.499979
C10	H31	1.084679
C10	C11	1.511465
C11	H32	1.083889
C11	C15	1.478876
C12	C16	1.538561
C12	H33	1.093041
C13	H36	1.090114
C13	H34	1.090716
C13	H35	1.090085
C14	H39	1.090819
C14	H38	1.086214
C14	H37	1.090918
C17	H40	1.093739
C17	C18	1.508237
C17	C19	1.463492
C18	C21	1.387756
C18	C20	1.389575
C20	H41	1.083014
C20	C22	1.386104
C21	H42	1.082414
C21	C23	1.386792
C22	C24	1.390281
C23	H43	1.081646
C23	C24	1.384290
C24	H44	1.082293
C25	C27	1.388079
C25	C26	1.389251
C26	H45	1.081812
C26	C28	1.386551
C27	C29	1.385473
C27	H46	1.082066
C28	H47	1.081996
C28	C30	1.386392
C29	H48	1.081978
C29	C30	1.387449
C30	H49	1.081382

Total SCF energy

	Value	Units
Total Energy	-11427.11243992	Eh
Nuclear Repulsion	5951.28250470	Eh
Electronic Energy	-17378.39494462	Eh
One Electron Energy	-27732.64521248	Eh
Two Electron Energy	10354.25026786	Eh
Potential Energy	-22834.83190851	Eh
Kinetic Energy	11407.71946859	Eh
Virial Ratio	2.00169999
Dispersion correction	-0.034218301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.63493	88.55927	0.92435
y	-15.56375	16.24002	0.67627
z	25.93392	-25.99483	-0.06090
μ [Debye]			2.91528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11243992	Eh
Final Single Point Energy	-11427.14665822
Nuclear Repulsion	5951.2825047	Eh
Dispersion correction	-0.034218301	Eh

Report data

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