Tralomethrin_CONF21_gas

Title:	Tralomethrin_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403616
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_CONF21_gas
Br	3.342307	-0.017520	-1.407420
Br	0.734672	1.621689	0.191392
Br	0.686002	-0.660966	2.347420
Br	3.319041	0.965037	1.866533
O	-1.706518	-2.119919	-0.555749
O	-1.377397	-4.063599	0.511008
O	-3.456562	2.625065	-0.363134
N	-3.838990	-3.153266	-2.910596
C	1.232627	-2.805196	-1.517455
C	1.067376	-1.539012	-0.736479
C	0.513254	-2.822486	-0.181864
C	2.206632	-0.850739	-0.045308
C	2.558962	-3.527723	-1.555284
C	0.460268	-2.928186	-2.808751
C	-0.933154	-3.091306	-0.027102
C	1.773154	0.203821	0.985934
C	-3.106925	-2.308859	-0.543244
C	-3.823346	-1.018147	-0.215557
C	-3.513017	-2.786004	-1.871912
C	-3.231709	0.214216	-0.455280
C	-5.111661	-1.099796	0.292319
C	-3.955396	1.373000	-0.198064
C	-5.817104	0.063697	0.553986
C	-5.248637	1.299420	0.305632
C	-2.437599	2.898269	-1.227557
C	-2.367451	2.357643	-2.505225
C	-1.486512	3.814660	-0.798150
C	-1.320907	2.721679	-3.339469
C	-0.454873	4.181807	-1.649970
C	-0.360188	3.628757	-2.918647
H	0.340831	-0.855782	-1.161224
H	1.078973	-3.301356	0.609601
H	2.845287	-1.567454	0.477413
H	3.195248	-3.127540	-2.344752
H	3.112235	-3.462352	-0.618486
H	2.397889	-4.587099	-1.759291
H	1.068058	-2.556168	-3.634641
H	0.217264	-3.970788	-3.018521
H	-0.469088	-2.362338	-2.810857
H	-3.382392	-3.077400	0.185438
H	-2.217492	0.272164	-0.825168
H	-5.566062	-2.064508	0.480469
H	-6.820724	0.007734	0.952882
H	-5.793257	2.212385	0.505980
H	-3.120058	1.661735	-2.852958
H	-1.566525	4.240352	0.193690
H	-1.264496	2.293283	-4.331330
H	0.283142	4.897327	-1.312384
H	0.453095	3.905822	-3.574957

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	1.959429
Br2	C16	1.928754
Br3	C16	1.945096
Br4	C16	1.935115
O5	C15	1.349501
O5	C17	1.413151
O6	C15	1.196774
O7	C22	1.357848
O7	C25	1.363874
N8	C19	1.148914
C9	C10	1.496814
C9	C13	1.510841
C9	C11	1.517102
C9	C14	1.509672
C10	H31	1.084011
C10	C12	1.499780
C10	C11	1.503980
C11	C15	1.479294
C11	H32	1.084330
C12	C16	1.537355
C12	H33	1.093068
C13	H35	1.089943
C13	H34	1.090076
C13	H36	1.090798
C14	H37	1.090826
C14	H39	1.088068
C14	H38	1.090905
C17	H40	1.094310
C17	C19	1.468992
C17	C18	1.512143
C18	C20	1.387883
C18	C21	1.387213
C20	H41	1.081116
C20	C22	1.390203
C21	H42	1.082843
C21	C23	1.385581
C22	C24	1.389819
C23	H43	1.081436
C23	C24	1.382695
C24	H44	1.081783
C25	C27	1.388787
C25	C26	1.389112
C26	C28	1.386989
C26	H45	1.082416
C27	H46	1.082295
C27	C29	1.387326
C28	H47	1.081894
C28	C30	1.386673
C29	H48	1.081942
C29	C30	1.387217
C30	H49	1.081174

Total SCF energy

	Value	Units
Total Energy	-11427.11181835	Eh
Nuclear Repulsion	5994.77934408	Eh
Electronic Energy	-17421.89116243	Eh
One Electron Energy	-27819.97368633	Eh
Two Electron Energy	10398.08252390	Eh
Potential Energy	-22834.82946661	Eh
Kinetic Energy	11407.71764826	Eh
Virial Ratio	2.00170009
Dispersion correction	-0.034306673	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-87.35980	87.84650	0.48671
y	-28.07163	28.64367	0.57204
z	-53.43573	53.70670	0.27097
μ [Debye]			2.02951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11181835	Eh
Final Single Point Energy	-11427.14612502
Nuclear Repulsion	5994.77934408	Eh
Dispersion correction	-0.034306673	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License