Tralomethrin_CONF100_gas

Title:	Tralomethrin_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443735
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_CONF100_gas
Br	4.070127	-1.815027	-0.618334
Br	3.041519	-0.828071	2.533972
Br	0.345175	-2.372115	2.098761
Br	3.059177	-3.912375	1.893001
O	-2.156437	-0.330740	-0.231434
O	-0.660317	1.294823	0.131880
O	-3.726273	4.929088	-1.603144
N	-5.018311	-1.117923	1.203793
C	1.097194	-0.429191	-1.838705
C	1.483634	-0.702153	-0.420508
C	0.031661	-0.790740	-0.821710
C	2.216477	-1.942641	-0.000266
C	1.337293	-1.460627	-2.917125
C	1.240810	0.986632	-2.342117
C	-0.918894	0.191435	-0.261671
C	2.192255	-2.224882	1.511897
C	-3.192656	0.504201	0.274334
C	-3.747510	1.405992	-0.799817
C	-4.212453	-0.412541	0.789273
C	-3.517293	2.769892	-0.728748
C	-4.462230	0.867299	-1.863862
C	-4.013060	3.606460	-1.721266
C	-4.941806	1.708925	-2.851481
C	-4.723312	3.077335	-2.791083
C	-4.584913	5.852443	-2.135274
C	-4.066848	6.803950	-2.998876
C	-5.928693	5.869682	-1.783914
C	-4.903165	7.784950	-3.511917
C	-6.755011	6.848819	-2.310768
C	-6.248118	7.807928	-3.176709
H	1.743350	0.186732	0.146046
H	-0.382444	-1.785550	-0.939882
H	1.801450	-2.826845	-0.490617
H	2.346320	-1.371352	-3.319405
H	1.207219	-2.487068	-2.573968
H	0.635329	-1.306332	-3.737677
H	2.243181	1.125104	-2.749736
H	0.525694	1.185236	-3.141845
H	1.090028	1.732388	-1.566124
H	-2.826094	1.104390	1.112885
H	-2.946802	3.193712	0.087845
H	-4.653428	-0.196885	-1.916816
H	-5.497158	1.299227	-3.684377
H	-5.105146	3.721230	-3.572325
H	-3.016541	6.776575	-3.257410
H	-6.324125	5.128050	-1.101488
H	-4.498560	8.531083	-4.182782
H	-7.801319	6.864430	-2.035928
H	-6.897432	8.571837	-3.582280

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	1.958140
Br2	C16	1.927944
Br3	C16	1.943654
Br4	C16	1.935052
O5	C15	1.343538
O5	C17	1.423614
O6	C15	1.199671
O7	C25	1.368579
O7	C22	1.358508
N8	C19	1.148389
C9	C11	1.516693
C9	C10	1.495034
C9	C14	1.509505
C9	C13	1.511455
C10	C11	1.508985
C10	H31	1.085612
C10	C12	1.500824
C11	C15	1.477114
C11	H32	1.084018
C12	H33	1.092936
C12	C16	1.538468
C13	H34	1.089924
C13	H36	1.090810
C13	H35	1.090072
C14	H37	1.090906
C14	H39	1.086762
C14	H38	1.091054
C17	C18	1.508274
C17	C19	1.464774
C17	H40	1.094423
C18	C20	1.385018
C18	C21	1.390398
C20	H41	1.082547
C20	C22	1.389505
C21	H42	1.082519
C21	C23	1.383372
C22	C24	1.388863
C23	C24	1.387059
C23	H43	1.081658
C24	H44	1.082006
C25	C26	1.385484
C25	C27	1.389063
C26	C28	1.387443
C26	H45	1.082005
C27	H46	1.082631
C27	C29	1.385311
C28	H47	1.081887
C28	C30	1.386287
C29	H48	1.081916
C29	C30	1.388051
C30	H49	1.081505

Total SCF energy

	Value	Units
Total Energy	-11427.11458962	Eh
Nuclear Repulsion	5419.32648875	Eh
Electronic Energy	-16846.44107837	Eh
One Electron Energy	-26669.39396163	Eh
Two Electron Energy	9822.95288326	Eh
Potential Energy	-22834.86079908	Eh
Kinetic Energy	11407.74620946	Eh
Virial Ratio	2.00169783
Dispersion correction	-0.028644191	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-135.29851	135.24645	-0.05207
y	119.49082	-118.59483	0.89599
z	-92.05850	90.31253	-1.74596
μ [Debye]			4.98989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11458962	Eh
Final Single Point Energy	-11427.14323381
Nuclear Repulsion	5419.32648875	Eh
Dispersion correction	-0.028644191	Eh

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