Tralomethrin_CONF62_gas

Title:	Tralomethrin_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406479
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_CONF62_gas
Br	3.380801	-2.062482	-1.395260
Br	3.275603	0.993942	0.229961
Br	1.529562	-0.320330	2.484441
Br	4.360517	-1.483379	1.830884
O	-2.569160	-0.969721	0.892305
O	-1.467874	0.645529	-0.196940
O	-5.512784	2.843158	-2.467664
N	-5.302478	-1.202715	2.748945
C	-0.086013	-2.031148	-1.321526
C	0.845594	-1.150763	-0.548278
C	-0.480007	-1.522258	0.053809
C	2.125490	-1.653865	0.052146
C	0.150829	-3.519119	-1.427167
C	-0.712454	-1.443764	-2.562319
C	-1.514960	-0.478383	0.216649
C	2.785113	-0.683297	1.045612
C	-3.689507	-0.102980	1.012684
C	-4.390668	0.106657	-0.308689
C	-4.580019	-0.738032	1.986701
C	-4.621590	1.400222	-0.746384
C	-4.774399	-0.983197	-1.077795
C	-5.231748	1.610717	-1.976272
C	-5.389324	-0.760995	-2.299719
C	-5.613941	0.526704	-2.756806
C	-4.819009	3.945101	-2.047168
C	-3.430156	3.973893	-2.016119
C	-5.557649	5.067404	-1.705596
C	-2.786901	5.139943	-1.631333
C	-4.900411	6.230886	-1.335144
C	-3.515219	6.271070	-1.291331
H	0.900268	-0.134097	-0.924270
H	-0.487536	-2.281714	0.828197
H	1.969489	-2.595779	0.584593
H	0.812802	-3.748686	-2.261895
H	0.588953	-3.952922	-0.528217
H	-0.796256	-4.031789	-1.601289
H	-1.677486	-1.909544	-2.769303
H	-0.869252	-0.369755	-2.490462
H	-0.062323	-1.626265	-3.419078
H	-3.382083	0.865167	1.422620
H	-4.308844	2.237407	-0.135989
H	-4.600702	-1.993501	-0.730413
H	-5.694107	-1.600830	-2.909537
H	-6.086828	0.701182	-3.714151
H	-2.853106	3.096885	-2.280916
H	-6.638333	5.025503	-1.737959
H	-1.705728	5.161396	-1.601811
H	-5.478128	7.106949	-1.072012
H	-3.005481	7.177610	-0.994765

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	1.959020
Br2	C16	1.928470
Br3	C16	1.943806
Br4	C16	1.933567
O5	C15	1.345088
O5	C17	1.421587
O6	C15	1.198520
O7	C22	1.356229
O7	C25	1.368364
N8	C19	1.148431
C9	C11	1.518469
C9	C13	1.510401
C9	C14	1.508978
C9	C10	1.496958
C10	H31	1.085343
C10	C12	1.500585
C10	C11	1.502576
C11	H32	1.084669
C11	C15	1.478959
C12	H33	1.093178
C12	C16	1.537556
C13	H34	1.089807
C13	H36	1.090926
C13	H35	1.090068
C14	H38	1.087770
C14	H37	1.091366
C14	H39	1.090877
C17	C18	1.510497
C17	H40	1.095384
C17	C19	1.464586
C18	C20	1.384995
C18	C21	1.388004
C20	C22	1.388966
C20	H41	1.082253
C21	H42	1.082386
C21	C23	1.385859
C22	C24	1.389384
C23	C24	1.384756
C23	H43	1.081709
C24	H44	1.081931
C25	C27	1.386299
C25	C26	1.389498
C26	C28	1.386185
C26	H45	1.082704
C27	C29	1.386682
C27	H46	1.081980
C28	H47	1.081789
C28	C30	1.387623
C29	H48	1.081888
C29	C30	1.386467
C30	H49	1.081480

Total SCF energy

	Value	Units
Total Energy	-11427.11300661	Eh
Nuclear Repulsion	5551.02237735	Eh
Electronic Energy	-16978.13538396	Eh
One Electron Energy	-26932.45950445	Eh
Two Electron Energy	9954.32412048	Eh
Potential Energy	-22834.85799522	Eh
Kinetic Energy	11407.74498861	Eh
Virial Ratio	2.00169780
Dispersion correction	-0.030099929	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-157.10340	157.45850	0.35511
y	34.30773	-34.29883	0.00890
z	-54.34836	53.24514	-1.10322
μ [Debye]			2.94594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11300661	Eh
Final Single Point Energy	-11427.14310654
Nuclear Repulsion	5551.02237735	Eh
Dispersion correction	-0.030099929	Eh

Report data

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