Tralomethrin_CONF26_gas

Title:	Tralomethrin_CONF26_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406505
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_CONF26_gas
Br	3.411728	-3.130663	-0.289634
Br	1.710891	-1.029158	-2.408412
Br	1.141362	0.913711	-0.012168
Br	4.096040	0.211760	-0.780693
O	-1.925025	-1.690337	0.652409
O	-1.715054	-0.334923	2.419155
O	-3.051489	3.834386	-0.290235
N	-4.555015	-2.803993	-1.021391
C	0.582548	-3.132523	1.764799
C	0.900452	-2.210561	0.630751
C	0.126326	-1.688347	1.818257
C	2.273353	-1.673163	0.355272
C	1.639788	-3.507583	2.778401
C	-0.387625	-4.257831	1.496439
C	-1.250931	-1.166102	1.690577
C	2.304235	-0.504517	-0.646418
C	-3.147771	-1.047663	0.304333
C	-2.871037	0.181897	-0.524706
C	-3.923554	-2.041353	-0.439529
C	-3.140475	1.434906	0.007910
C	-2.286537	0.051323	-1.776572
C	-2.836654	2.570249	-0.734768
C	-1.974864	1.191214	-2.498955
C	-2.248964	2.447801	-1.988482
C	-3.866287	4.040772	0.792453
C	-3.298343	4.464603	1.982361
C	-5.239013	3.870600	0.679548
C	-4.117181	4.729437	3.070748
C	-6.046305	4.131959	1.775433
C	-5.489753	4.560681	2.972612
H	0.313075	-2.395379	-0.262342
H	0.686005	-1.082190	2.522042
H	2.742674	-1.313139	1.274326
H	2.214871	-4.368386	2.437878
H	2.343918	-2.702518	2.988879
H	1.166231	-3.775020	3.724025
H	0.163241	-5.138418	1.163268
H	-0.925712	-4.528682	2.406264
H	-1.121089	-4.020939	0.730454
H	-3.714032	-0.781918	1.202061
H	-3.567366	1.518080	0.998987
H	-2.076415	-0.927295	-2.188663
H	-1.515463	1.101622	-3.473776
H	-2.010836	3.339670	-2.552753
H	-2.225867	4.591099	2.049396
H	-5.669891	3.544330	-0.258526
H	-3.676414	5.064875	3.999977
H	-7.117291	4.004243	1.690581
H	-6.124792	4.766244	3.823593

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	1.958598
Br2	C16	1.931820
Br3	C16	1.940597
Br4	C16	1.934334
O5	C15	1.344254
O5	C17	1.424533
O6	C15	1.198789
O7	C25	1.370658
O7	C22	1.357132
N8	C19	1.148445
C9	C13	1.511891
C9	C10	1.495708
C9	C14	1.509825
C9	C11	1.515467
C10	H31	1.084797
C10	C12	1.499847
C10	C11	1.510678
C11	H32	1.084426
C11	C15	1.478472
C12	H33	1.092950
C12	C16	1.539503
C13	H35	1.090059
C13	H34	1.089797
C13	H36	1.090864
C14	H39	1.086656
C14	H37	1.090821
C14	H38	1.091183
C17	C18	1.508544
C17	H40	1.094161
C17	C19	1.463759
C18	C20	1.387915
C18	C21	1.387753
C20	H41	1.082307
C20	C22	1.390281
C21	C23	1.385037
C21	H42	1.082434
C22	C24	1.390026
C23	H43	1.081366
C23	C24	1.383736
C24	H44	1.081914
C25	C26	1.384946
C25	C27	1.387834
C26	C28	1.387523
C26	H45	1.081989
C27	H46	1.082631
C27	C29	1.385999
C28	H47	1.081786
C28	C30	1.386385
C29	H48	1.081907
C29	C30	1.388089
C30	H49	1.081526

Total SCF energy

	Value	Units
Total Energy	-11427.11148877	Eh
Nuclear Repulsion	5817.65007166	Eh
Electronic Energy	-17244.76156043	Eh
One Electron Energy	-27465.97386325	Eh
Two Electron Energy	10221.21230282	Eh
Potential Energy	-22834.84474040	Eh
Kinetic Energy	11407.73325163	Eh
Virial Ratio	2.00169869
Dispersion correction	-0.033257599	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-121.83319	122.25044	0.41725
y	22.19054	-21.72739	0.46315
z	51.49294	-50.53497	0.95797
μ [Debye]			2.90511

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11148877	Eh
Final Single Point Energy	-11427.14474637
Nuclear Repulsion	5817.65007166	Eh
Dispersion correction	-0.033257599	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License