Tralomethrin_CONF79_gas

Title:	Tralomethrin_CONF79_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464650
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_CONF79_gas
Br	3.604360	-2.367869	-1.129704
Br	3.599612	0.525301	0.750122
Br	1.329623	-0.693162	2.550201
Br	4.062795	-2.191556	2.263718
O	-2.366182	-0.613104	0.555928
O	-1.077062	0.833336	-0.564796
O	-4.987434	2.936325	-3.191673
N	-4.841327	-0.293709	2.727454
C	0.189806	-1.882194	-1.596680
C	1.086933	-1.194156	-0.617906
C	-0.355900	-1.429236	-0.254170
C	2.175359	-1.909440	0.128780
C	0.261701	-3.377676	-1.798520
C	-0.159921	-1.134454	-2.860619
C	-1.261574	-0.268790	-0.129324
C	2.764520	-1.120162	1.310175
C	-3.365795	0.391302	0.682685
C	-4.202540	0.508467	-0.568289
C	-4.184307	-0.008163	1.829831
C	-4.199264	1.698539	-1.278471
C	-4.947693	-0.578072	-1.010507
C	-4.968637	1.810473	-2.431317
C	-5.694657	-0.459811	-2.170275
C	-5.715622	0.730629	-2.879977
C	-4.866582	4.161421	-2.594648
C	-5.652460	4.519687	-1.506530
C	-3.968192	5.062048	-3.144874
C	-5.525642	5.790080	-0.967611
C	-3.858970	6.333829	-2.602088
C	-4.630547	6.701267	-1.510112
H	1.324443	-0.168839	-0.883840
H	-0.567733	-2.234153	0.440831
H	1.815527	-2.859821	0.531362
H	1.015167	-3.631977	-2.543777
H	0.498169	-3.927682	-0.887570
H	-0.700042	-3.747776	-2.156357
H	-0.193744	-0.056658	-2.722886
H	0.587419	-1.348287	-3.625910
H	-1.130223	-1.454733	-3.243514
H	-2.910805	1.359053	0.916679
H	-3.590698	2.528526	-0.942295
H	-4.954416	-1.504812	-0.450982
H	-6.281874	-1.297843	-2.520825
H	-6.306685	0.830021	-3.780760
H	-6.360906	3.816926	-1.086644
H	-3.366067	4.765515	-3.993516
H	-6.137750	6.069973	-0.120556
H	-3.159063	7.037017	-3.033548
H	-4.539093	7.691986	-1.086327

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	1.958567
Br2	C16	1.928364
Br3	C16	1.943945
Br4	C16	1.934592
O5	C15	1.344723
O5	C17	1.422717
O6	C15	1.199317
O7	C25	1.368176
O7	C22	1.358690
N8	C19	1.148451
C9	C13	1.510753
C9	C11	1.518321
C9	C14	1.509624
C9	C10	1.495404
C10	H31	1.085544
C10	C11	1.506431
C10	C12	1.501280
C11	H32	1.084339
C11	C15	1.477317
C12	H33	1.093058
C12	C16	1.538104
C13	H35	1.090070
C13	H34	1.089857
C13	H36	1.090858
C14	H38	1.090831
C14	H37	1.087087
C14	H39	1.091180
C17	C18	1.509571
C17	C19	1.464745
C17	H40	1.094674
C18	C21	1.389740
C18	C20	1.385872
C20	H41	1.082703
C20	C22	1.390510
C21	H42	1.082571
C21	C23	1.384559
C22	C24	1.387568
C23	C24	1.386097
C23	H43	1.081668
C24	H44	1.081963
C25	C27	1.385995
C25	C26	1.389230
C26	C28	1.385790
C26	H45	1.082623
C27	C29	1.387074
C27	H46	1.081979
C28	C30	1.387719
C28	H47	1.081905
C29	H48	1.081897
C29	C30	1.386634
C30	H49	1.081426

Total SCF energy

	Value	Units
Total Energy	-11427.11445019	Eh
Nuclear Repulsion	5489.68094257	Eh
Electronic Energy	-16916.79539276	Eh
One Electron Energy	-26810.01804859	Eh
Two Electron Energy	9893.22265583	Eh
Potential Energy	-22834.85007212	Eh
Kinetic Energy	11407.73562193	Eh
Virial Ratio	2.00169874
Dispersion correction	-0.029071584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-158.56912	158.50304	-0.06608
y	54.29013	-54.35983	-0.06970
z	-70.52724	69.28819	-1.23905
μ [Debye]			3.15886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11445019	Eh
Final Single Point Energy	-11427.14352177
Nuclear Repulsion	5489.68094257	Eh
Dispersion correction	-0.029071584	Eh

Report data

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