Tralomethrin_CONF22_gas

Title:	Tralomethrin_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443722
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_CONF22_gas
Br	3.551592	-1.283310	-0.618600
Br	0.918348	0.877642	-1.098317
Br	-0.154011	0.187013	1.767119
Br	2.725767	1.362919	1.431052
O	-1.768962	-2.895385	-0.334521
O	-2.049578	-3.252514	1.856853
O	-2.531112	2.080939	-1.468485
N	-3.770383	-3.182175	-2.946662
C	1.171507	-3.739748	0.139346
C	0.985504	-2.259966	0.039544
C	0.152101	-3.047850	1.022006
C	1.976111	-1.253877	0.543401
C	2.360187	-4.318204	0.872274
C	0.754252	-4.577837	-1.045809
C	-1.321745	-3.093578	0.917802
C	1.421599	0.179462	0.629532
C	-3.156602	-2.604675	-0.474914
C	-3.417693	-1.155960	-0.143785
C	-3.488400	-2.926226	-1.863337
C	-2.891802	-0.162430	-0.955414
C	-4.111265	-0.827564	1.013128
C	-3.066064	1.172781	-0.615293
C	-4.284300	0.507325	1.339353
C	-3.768250	1.512570	0.536542
C	-2.549898	3.410090	-1.130945
C	-1.619237	3.913827	-0.233983
C	-3.487810	4.238412	-1.725395
C	-1.630725	5.268097	0.062729
C	-3.487646	5.592534	-1.422811
C	-2.563697	6.109452	-0.526943
H	0.464695	-1.946457	-0.858634
H	0.449179	-2.986357	2.063074
H	2.334122	-1.517446	1.541863
H	3.218836	-4.407861	0.207069
H	2.669825	-3.724193	1.732335
H	2.117118	-5.315413	1.241724
H	1.599923	-4.686029	-1.726119
H	0.455285	-5.577112	-0.725656
H	-0.067484	-4.146123	-1.610873
H	-3.755278	-3.252296	0.172585
H	-2.346729	-0.408021	-1.859111
H	-4.500745	-1.604522	1.656638
H	-4.828716	0.775595	2.234749
H	-3.917308	2.548049	0.810591
H	-0.891506	3.253678	0.220176
H	-4.203792	3.823796	-2.422978
H	-0.903473	5.666806	0.757420
H	-4.215941	6.243319	-1.888278
H	-2.566599	7.165417	-0.292716

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	1.957870
Br2	C16	1.930331
Br3	C16	1.943375
Br4	C16	1.934905
O5	C17	1.424699
O5	C15	1.344469
O6	C15	1.198674
O7	C25	1.371469
O7	C22	1.356046
N8	C19	1.148311
C9	C10	1.494762
C9	C13	1.511541
C9	C14	1.510327
C9	C11	1.515586
C10	C12	1.499129
C10	H31	1.084552
C10	C11	1.510150
C11	H32	1.084370
C11	C15	1.478233
C12	C16	1.539273
C12	H33	1.092962
C13	H35	1.090151
C13	H36	1.090872
C13	H34	1.089869
C14	H39	1.086703
C14	H38	1.091068
C14	H37	1.090728
C17	C18	1.508837
C17	C19	1.463285
C17	H40	1.094112
C18	C21	1.388284
C18	C20	1.386508
C20	H41	1.083553
C20	C22	1.388826
C21	C23	1.385024
C21	H42	1.081417
C22	C24	1.391131
C23	H43	1.081708
C23	C24	1.386121
C24	H44	1.081452
C25	C27	1.385340
C25	C26	1.387235
C26	C28	1.386440
C26	H45	1.082428
C27	C29	1.387517
C27	H46	1.082201
C28	H47	1.081878
C28	C30	1.387814
C29	H48	1.081940
C29	C30	1.386891
C30	H49	1.081634

Total SCF energy

	Value	Units
Total Energy	-11427.11201035	Eh
Nuclear Repulsion	6018.95295194	Eh
Electronic Energy	-17446.06496230	Eh
One Electron Energy	-27868.56396818	Eh
Two Electron Energy	10422.49900589	Eh
Potential Energy	-22834.83671921	Eh
Kinetic Energy	11407.72470886	Eh
Virial Ratio	2.00169949
Dispersion correction	-0.035761893	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-84.47758	84.89899	0.42141
y	-20.32178	20.92793	0.60615
z	-11.34989	12.50437	1.15448
μ [Debye]			3.48312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11201035	Eh
Final Single Point Energy	-11427.14777225
Nuclear Repulsion	6018.95295194	Eh
Dispersion correction	-0.035761893	Eh

Report data

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