Tralomethrin_CONF43_gas

Title:	Tralomethrin_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443706
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_CONF43_gas
Br	3.753719	-0.475112	-1.161369
Br	2.733848	0.299257	2.077241
Br	0.742628	-2.126447	1.965411
Br	3.793788	-2.608315	1.508651
O	-2.501707	-0.832938	0.156416
O	-1.468614	1.152455	0.094886
O	-5.498717	3.442788	-1.806073
N	-4.603640	-2.105165	2.361646
C	0.359897	-0.231791	-2.035518
C	0.999214	-0.253995	-0.686290
C	-0.409851	-0.772888	-0.844562
C	2.125701	-1.176312	-0.328082
C	0.739013	-1.259278	-3.077255
C	0.034447	1.115158	-2.633628
C	-1.484680	-0.019874	-0.165298
C	2.349150	-1.363732	1.182049
C	-3.613345	-0.237711	0.827013
C	-4.618718	0.290156	-0.166128
C	-4.166365	-1.291875	1.679001
C	-4.588077	1.639275	-0.493082
C	-5.521769	-0.564309	-0.785755
C	-5.457383	2.129523	-1.459776
C	-6.397905	-0.058336	-1.731747
C	-6.365531	1.282137	-2.079265
C	-4.349220	4.181807	-1.858085
C	-3.170582	3.683395	-2.399113
C	-4.416179	5.488478	-1.398366
C	-2.056803	4.505046	-2.470878
C	-3.296834	6.301782	-1.486257
C	-2.112084	5.814339	-2.016880
H	1.059272	0.721652	-0.214570
H	-0.548667	-1.847537	-0.847538
H	1.976019	-2.172537	-0.751432
H	-0.070009	-1.371170	-3.800308
H	1.631603	-0.947507	-3.619963
H	0.932592	-2.247700	-2.660323
H	-0.808552	1.036623	-3.323092
H	-0.209314	1.864155	-1.884457
H	0.894363	1.474253	-3.201029
H	-3.273333	0.572202	1.479433
H	-3.881987	2.299328	-0.006027
H	-5.554045	-1.614391	-0.525052
H	-7.110595	-0.715949	-2.210689
H	-7.043411	1.680166	-2.822640
H	-3.116937	2.664787	-2.761125
H	-5.342587	5.861103	-0.981651
H	-1.139225	4.115018	-2.891600
H	-3.352260	7.321680	-1.129612
H	-1.238920	6.449458	-2.077552

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	1.958696
Br2	C16	1.927406
Br3	C16	1.943271
Br4	C16	1.934589
O5	C17	1.428193
O5	C15	1.341237
O6	C15	1.200962
O7	C25	1.367552
O7	C22	1.358784
N8	C19	1.148327
C9	C10	1.493196
C9	C14	1.509280
C9	C11	1.517786
C9	C13	1.511514
C10	H31	1.085363
C10	C11	1.509889
C10	C12	1.499318
C11	H32	1.083582
C11	C15	1.477730
C12	C16	1.538035
C12	H33	1.092746
C13	H36	1.090084
C13	H34	1.090799
C13	H35	1.090161
C14	H37	1.091868
C14	H39	1.091031
C14	H38	1.087048
C17	C18	1.508558
C17	H40	1.094175
C17	C19	1.463891
C18	C20	1.388510
C18	C21	1.389082
C20	C22	1.389436
C20	H41	1.082338
C21	H42	1.082442
C21	C23	1.385108
C22	C24	1.388007
C23	C24	1.385166
C23	H43	1.081558
C24	H44	1.081922
C25	C26	1.389357
C25	C27	1.386800
C26	C28	1.385916
C26	H45	1.082355
C27	C29	1.386406
C27	H46	1.082004
C28	H47	1.082164
C28	C30	1.386874
C29	H48	1.081878
C29	C30	1.386648
C30	H49	1.081422

Total SCF energy

	Value	Units
Total Energy	-11427.11427683	Eh
Nuclear Repulsion	5612.64383626	Eh
Electronic Energy	-17039.75811308	Eh
One Electron Energy	-27055.65034098	Eh
Two Electron Energy	10015.89222790	Eh
Potential Energy	-22834.85728030	Eh
Kinetic Energy	11407.74300347	Eh
Virial Ratio	2.00169808
Dispersion correction	-0.031092473	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-137.56111	137.77870	0.21758
y	69.64622	-69.12051	0.52571
z	-71.98398	70.39673	-1.58725
μ [Debye]			4.28584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11427683	Eh
Final Single Point Energy	-11427.1453693
Nuclear Repulsion	5612.64383626	Eh
Dispersion correction	-0.031092473	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License