Tralomethrin_CONF31_gas

Title:	Tralomethrin_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414568
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_CONF31_gas
Br	3.669118	-2.609638	-0.435850
Br	1.667085	-0.368105	-2.101132
Br	0.552996	0.655353	0.648629
Br	3.628554	0.792790	0.068252
O	-1.893120	-2.452215	0.149841
O	-2.115763	-1.799674	2.278523
O	-3.523823	2.767606	1.084571
N	-4.121924	-3.252684	-2.168033
C	0.765402	-3.769395	1.134662
C	0.955922	-2.500062	0.367549
C	0.011232	-2.519884	1.544590
C	2.194873	-1.656293	0.430097
C	1.808725	-4.240829	2.121546
C	0.072656	-4.909570	0.428677
C	-1.431090	-2.230592	1.393822
C	2.032040	-0.264216	-0.205958
C	-3.161761	-1.881655	-0.163278
C	-2.986012	-0.424064	-0.511044
C	-3.686335	-2.657449	-1.287787
C	-3.382651	0.543129	0.397236
C	-2.347183	-0.061734	-1.691652
C	-3.140474	1.885828	0.126337
C	-2.106665	1.275635	-1.947304
C	-2.494147	2.256370	-1.046005
C	-3.745485	4.079844	0.768280
C	-4.658692	4.442008	-0.213397
C	-3.074525	5.045351	1.501545
C	-4.890633	5.785686	-0.460162
C	-3.323925	6.386923	1.252091
C	-4.226659	6.762339	0.269193
H	0.480801	-2.506191	-0.607388
H	0.381716	-2.075447	2.461883
H	2.509833	-1.496225	1.464585
H	2.571640	-4.837964	1.622436
H	2.313287	-3.423652	2.636872
H	1.341818	-4.864406	2.885122
H	-0.661960	-4.580710	-0.302292
H	0.812808	-5.512977	-0.098592
H	-0.433152	-5.557450	1.146108
H	-3.854775	-1.994113	0.675684
H	-3.863923	0.268001	1.327035
H	-2.036918	-0.814603	-2.404669
H	-1.597788	1.565960	-2.856265
H	-2.285760	3.296424	-1.258414
H	-5.186803	3.682169	-0.775466
H	-2.371123	4.743295	2.266229
H	-5.602263	6.069449	-1.224012
H	-2.803971	7.140579	1.828450
H	-4.416425	7.809101	0.074745

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	1.957582
Br2	C16	1.932788
Br3	C16	1.939974
Br4	C16	1.934247
O5	C15	1.345391
O5	C17	1.425844
O6	C15	1.198817
O7	C22	1.357461
O7	C25	1.367897
N8	C19	1.148423
C9	C10	1.495315
C9	C14	1.509407
C9	C13	1.511527
C9	C11	1.515946
C10	C12	1.500286
C10	H31	1.084564
C10	C11	1.509390
C11	H32	1.084532
C11	C15	1.478754
C12	H33	1.093155
C12	C16	1.539142
C13	H35	1.089918
C13	H34	1.089826
C13	H36	1.090825
C14	H39	1.091008
C14	H37	1.087256
C14	H38	1.090843
C17	C18	1.508774
C17	C19	1.463405
C17	H40	1.093971
C18	C21	1.390403
C18	C20	1.384831
C20	C22	1.390998
C20	H41	1.082518
C21	C23	1.382665
C21	H42	1.082344
C22	C24	1.389038
C23	H43	1.081413
C23	C24	1.387200
C24	H44	1.081783
C25	C27	1.385665
C25	C26	1.388812
C26	C28	1.385698
C26	H45	1.082672
C27	H46	1.082014
C27	C29	1.387171
C28	C30	1.388046
C28	H47	1.081853
C29	C30	1.386346
C29	H48	1.081915
C30	H49	1.081449

Total SCF energy

	Value	Units
Total Energy	-11427.11102161	Eh
Nuclear Repulsion	5849.39090718	Eh
Electronic Energy	-17276.50192879	Eh
One Electron Energy	-27529.42129389	Eh
Two Electron Energy	10252.91936510	Eh
Potential Energy	-22834.84609446	Eh
Kinetic Energy	11407.73507284	Eh
Virial Ratio	2.00169849
Dispersion correction	-0.033713410	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-109.73884	110.33030	0.59146
y	9.57452	-8.76530	0.80921
z	23.51267	-22.97106	0.54161
μ [Debye]			2.89585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11102161	Eh
Final Single Point Energy	-11427.14473502
Nuclear Repulsion	5849.39090718	Eh
Dispersion correction	-0.033713410	Eh

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