Tralomethrin_CONF81_octanol

Title:	Tralomethrin_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464727
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_CONF81_octanol
Br	3.559061	-2.109546	-1.329341
Br	3.517581	0.567313	0.849442
Br	1.344890	-0.892513	2.573392
Br	4.093817	-2.290573	2.052805
O	-2.370686	-0.603587	0.716336
O	-1.169959	0.912196	-0.406880
O	-5.222713	2.742907	-2.948429
N	-4.621678	-0.375205	3.123183
C	0.102450	-1.694656	-1.649365
C	1.023199	-1.071186	-0.649543
C	-0.406930	-1.352086	-0.258222
C	2.141444	-1.830949	0.001692
C	0.174276	-3.171173	-1.958593
C	-0.289585	-0.863436	-2.845683
C	-1.315151	-0.217185	-0.017184
C	2.742961	-1.158177	1.247389
C	-3.382893	0.374138	0.948789
C	-4.333536	0.460890	-0.220830
C	-4.072628	-0.061354	2.164686
C	-4.337340	1.607521	-1.003782
C	-5.152396	-0.617587	-0.534397
C	-5.187527	1.678497	-2.101230
C	-5.987452	-0.534793	-1.637145
C	-6.014529	0.609006	-2.419055
C	-4.868356	3.996763	-2.523838
C	-4.012673	4.724397	-3.337291
C	-5.393356	4.553358	-1.364191
C	-3.679822	6.024942	-2.985552
C	-5.039810	5.848934	-1.017123
C	-4.185507	6.589896	-1.823363
H	1.244061	-0.027389	-0.849975
H	-0.587118	-2.216563	0.370713
H	1.808837	-2.828874	0.301307
H	0.900040	-3.367511	-2.748468
H	0.439606	-3.783514	-1.096599
H	-0.797765	-3.519911	-2.311457
H	0.408977	-1.054248	-3.662154
H	-1.287966	-1.132685	-3.195136
H	-0.275526	0.206420	-2.650841
H	-2.943294	1.353765	1.160461
H	-3.677511	2.428983	-0.755242
H	-5.148544	-1.514289	0.073410
H	-6.633316	-1.365584	-1.888599
H	-6.671582	0.674191	-3.277244
H	-3.615903	4.277208	-4.240198
H	-6.072623	3.988890	-0.737227
H	-3.014947	6.593749	-3.622750
H	-5.444849	6.283388	-0.112290
H	-3.919065	7.601964	-1.548557

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	1.964409
Br2	C16	1.932799
Br3	C16	1.945113
Br4	C16	1.937996
O5	C15	1.342204
O5	C17	1.426374
O6	C15	1.203514
O7	C25	1.370402
O7	C22	1.360865
N8	C19	1.148336
C9	C11	1.520559
C9	C13	1.510259
C9	C14	1.508574
C9	C10	1.495372
C10	H31	1.085571
C10	C11	1.509075
C10	C12	1.500606
C11	H32	1.084134
C11	C15	1.473419
C12	C16	1.538248
C12	H33	1.093733
C13	H35	1.090135
C13	H36	1.091327
C13	H34	1.090497
C14	H38	1.091502
C14	H37	1.091340
C14	H39	1.087544
C17	C18	1.509721
C17	C19	1.464170
C17	H40	1.094405
C18	C21	1.389953
C18	C20	1.388449
C20	H41	1.082565
C20	C22	1.390053
C21	H42	1.083291
C21	C23	1.385722
C22	C24	1.388797
C23	C24	1.385782
C23	H43	1.081935
C24	H44	1.082800
C25	C26	1.386849
C25	C27	1.389318
C26	C28	1.387778
C26	H45	1.082888
C27	C29	1.387072
C27	H46	1.083103
C28	H47	1.082415
C28	C30	1.387650
C29	C30	1.388842
C29	H48	1.082372
C30	H49	1.082031

Solvation input


CPCM Dielectric	-0.02958064Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14612696	Eh
Nuclear Repulsion	5498.01720700	Eh
Electronic Energy	-16925.16333396	Eh
One Electron Energy	-26826.81650305	Eh
Two Electron Energy	9901.65316909	Eh
Potential Energy	-22834.80554463	Eh
Kinetic Energy	11407.65941766	Eh
Virial Ratio	2.00170821
Dispersion correction	-0.029012223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-158.52986	158.25290	-0.27696
y	54.74383	-55.06021	-0.31638
z	-67.01036	65.45220	-1.55816
μ [Debye]			4.10221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14612696	Eh
Final Single Point Energy	-11427.17513919
CPCM Dielectric	-0.02958064	Eh
Nuclear Repulsion	5498.017207	Eh
Dispersion correction	-0.029012223	Eh

Report data

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