Tralomethrin_CONF63_gas

Title:	Tralomethrin_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443692
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_CONF63_gas
Br	3.588924	-2.145776	-0.904765
Br	3.298414	0.892965	0.714644
Br	1.191781	-0.390086	2.662173
Br	4.054339	-1.615600	2.460665
O	-2.524063	-0.885267	0.722265
O	-1.367060	0.621063	-0.460141
O	-5.743383	2.774217	-2.656050
N	-5.181898	-0.871903	2.687374
C	0.132923	-2.056696	-1.338774
C	0.969301	-1.196607	-0.445687
C	-0.433890	-1.543531	-0.027152
C	2.134946	-1.725334	0.338151
C	0.357765	-3.548762	-1.415025
C	-0.317498	-1.461905	-2.651018
C	-1.449122	-0.470503	0.028325
C	2.647870	-0.774180	1.433450
C	-3.601374	0.035285	0.814908
C	-4.363042	0.169474	-0.482685
C	-4.473690	-0.487113	1.869352
C	-4.662277	1.436443	-0.957512
C	-4.770674	-0.963389	-1.172619
C	-5.378887	1.574065	-2.139792
C	-5.482964	-0.812670	-2.351814
C	-5.786978	0.445985	-2.841146
C	-5.080260	3.916113	-2.294375
C	-5.829346	4.967300	-1.790609
C	-3.709484	4.044133	-2.477719
C	-5.199853	6.162268	-1.474166
C	-3.091339	5.239450	-2.146812
C	-3.831243	6.301446	-1.645665
H	1.096220	-0.180260	-0.805267
H	-0.550517	-2.302983	0.738167
H	1.882463	-2.668036	0.830233
H	1.117979	-3.788261	-2.158392
H	0.670410	-3.989349	-0.468381
H	-0.566543	-4.046798	-1.711306
H	-0.468025	-0.386202	-2.600318
H	0.434864	-1.656788	-3.416478
H	-1.253490	-1.916550	-2.979743
H	-3.238514	1.018973	1.132025
H	-4.331626	2.308832	-0.408446
H	-4.544279	-1.951935	-0.794939
H	-5.807667	-1.687188	-2.899398
H	-6.343537	0.564541	-3.761295
H	-6.896402	4.847992	-1.656774
H	-3.130195	3.219224	-2.872784
H	-5.784787	6.984953	-1.084965
H	-2.023454	5.340573	-2.287149
H	-3.342944	7.232691	-1.392699

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	1.958485
Br2	C16	1.928539
Br3	C16	1.943575
Br4	C16	1.934247
O5	C15	1.345020
O5	C17	1.420070
O6	C15	1.198687
O7	C22	1.356372
O7	C25	1.369112
N8	C19	1.148382
C9	C11	1.518212
C9	C13	1.510837
C9	C10	1.495622
C9	C14	1.509516
C10	C11	1.504817
C10	H31	1.085526
C10	C12	1.500894
C11	C15	1.478230
C11	H32	1.084473
C12	H33	1.092968
C12	C16	1.538657
C13	H34	1.089899
C13	H36	1.090948
C13	H35	1.089954
C14	H37	1.087366
C14	H39	1.091258
C14	H38	1.090851
C17	C18	1.510593
C17	H40	1.095387
C17	C19	1.464816
C18	C20	1.385717
C18	C21	1.387642
C20	C22	1.389336
C20	H41	1.082528
C21	H42	1.082183
C21	C23	1.385848
C22	C24	1.389604
C23	C24	1.384226
C23	H43	1.081694
C24	H44	1.081891
C25	C27	1.388896
C25	C26	1.385606
C26	H45	1.082014
C26	C28	1.387208
C27	C29	1.385780
C27	H46	1.082648
C28	H47	1.081867
C28	C30	1.386317
C29	H48	1.081803
C29	C30	1.387963
C30	H49	1.081501

Total SCF energy

	Value	Units
Total Energy	-11427.11359365	Eh
Nuclear Repulsion	5523.39381745	Eh
Electronic Energy	-16950.50741109	Eh
One Electron Energy	-26877.26312614	Eh
Two Electron Energy	9926.75571504	Eh
Potential Energy	-22834.85381306	Eh
Kinetic Energy	11407.74021941	Eh
Virial Ratio	2.00169827
Dispersion correction	-0.029449990	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-154.28952	154.64601	0.35649
y	36.97017	-36.98782	-0.01765
z	-70.14886	68.93556	-1.21330
μ [Debye]			3.21463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11359365	Eh
Final Single Point Energy	-11427.14304364
Nuclear Repulsion	5523.39381745	Eh
Dispersion correction	-0.029449990	Eh

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