Tralomethrin_CONF92_gas

Title:	Tralomethrin_CONF92_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464657
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF92_gas
Br	4.014893	-1.679240	-0.753706
Br	3.192601	-0.379153	2.358510
Br	0.701770	-2.287404	2.438465
Br	3.570069	-3.493086	2.112016
O	-2.335151	-0.634756	-0.166304
O	-0.866197	1.010889	0.207241
O	-3.816605	4.749473	-1.677352
N	-5.494875	-1.197020	0.633552
C	0.807606	-0.819910	-1.777939
C	1.354953	-0.841883	-0.385484
C	-0.108770	-1.111419	-0.601714
C	2.269546	-1.927974	0.100084
C	1.040749	-1.976194	-2.722008
C	0.755541	0.513048	-2.484450
C	-1.094701	-0.114490	-0.136193
C	2.443255	-1.996603	1.626210
C	-3.394528	0.269132	0.118045
C	-3.669093	1.192833	-1.044887
C	-4.561817	-0.567793	0.404728
C	-3.641849	2.563891	-0.853576
C	-3.948583	0.663930	-2.299301
C	-3.902430	3.414724	-1.919239
C	-4.195422	1.521960	-3.357526
C	-4.174846	2.896976	-3.178943
C	-4.698807	5.611320	-2.266253
C	-4.196797	6.822150	-2.719179
C	-6.056038	5.329117	-2.360695
C	-5.061159	7.758137	-3.266075
C	-6.906658	6.270692	-2.918897
C	-6.416640	7.486033	-3.374199
H	1.577608	0.141503	0.016556
H	-0.447157	-2.139633	-0.538547
H	1.919943	-2.912099	-0.222056
H	1.055463	-2.946330	-2.225238
H	0.243524	-2.010350	-3.465917
H	1.986338	-1.860167	-3.251609
H	1.692276	0.675013	-3.019424
H	-0.054341	0.532306	-3.215686
H	0.613547	1.350343	-1.805712
H	-3.172048	0.856065	1.015147
H	-3.408100	2.984565	0.116277
H	-3.980215	-0.407547	-2.450085
H	-4.409419	1.118843	-4.338209
H	-4.367729	3.557856	-4.013958
H	-3.137753	7.026408	-2.632663
H	-6.450054	4.389324	-1.995575
H	-4.667966	8.703639	-3.615257
H	-7.963949	6.051966	-2.989324
H	-7.087280	8.216853	-3.804956

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	1.958842
Br2	C16	1.927155
Br3	C16	1.943475
Br4	C16	1.935246
O5	C15	1.345474
O5	C17	1.421319
O6	C15	1.198599
O7	C25	1.366699
O7	C22	1.359202
N8	C19	1.148427
C9	C10	1.496330
C9	C14	1.509518
C9	C13	1.510832
C9	C11	1.519285
C10	H31	1.085477
C10	C12	1.500617
C10	C11	1.503958
C11	H32	1.084306
C11	C15	1.477375
C12	C16	1.537513
C12	H33	1.092931
C13	H34	1.090028
C13	H35	1.090933
C13	H36	1.089990
C14	H39	1.087157
C14	H37	1.090826
C14	H38	1.091323
C17	H40	1.094888
C17	C18	1.510305
C17	C19	1.464648
C18	C20	1.384609
C18	C21	1.389751
C20	H41	1.082691
C20	C22	1.388329
C21	H42	1.082497
C21	C23	1.384552
C22	C24	1.388930
C23	C24	1.386717
C23	H43	1.081683
C24	H44	1.082227
C25	C26	1.386818
C25	C27	1.389472
C26	C28	1.386466
C26	H45	1.082026
C27	C29	1.386257
C27	H46	1.082484
C28	C30	1.386744
C28	H47	1.081898
C29	C30	1.387253
C29	H48	1.081973
C30	H49	1.081391

Total SCF energy

	Value	Units
Total Energy	-11427.11379617	Eh
Nuclear Repulsion	5416.18202305	Eh
Electronic Energy	-16843.29581923	Eh
One Electron Energy	-26662.96835142	Eh
Two Electron Energy	9819.67253220	Eh
Potential Energy	-22834.85736919	Eh
Kinetic Energy	11407.74357301	Eh
Virial Ratio	2.00169799
Dispersion correction	-0.029048950	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-144.33920	144.50167	0.16247
y	103.78735	-103.16703	0.62032
z	-96.80199	95.23541	-1.56658
μ [Debye]			4.30260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11379617	Eh
Final Single Point Energy	-11427.14284512
Nuclear Repulsion	5416.18202305	Eh
Dispersion correction	-0.029048950	Eh

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