Tralomethrin_CONF6_octanol

Title:	Tralomethrin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464711
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_CONF6_octanol
Br	3.729455	-0.460794	-0.344983
Br	0.956618	1.477830	0.218920
Br	-0.197358	-0.709374	2.136519
Br	2.603663	0.565738	2.744716
O	-1.491906	-2.293500	-1.328853
O	-1.752732	-3.724830	0.367593
O	-2.542121	2.745293	-0.235063
N	-3.491511	-1.541128	-3.853743
C	1.503252	-3.040218	-1.253690
C	1.212169	-1.766016	-0.527904
C	0.432995	-3.016955	-0.179577
C	2.106646	-1.159872	0.513350
C	2.721505	-3.865997	-0.912981
C	1.146765	-3.101438	-2.719020
C	-1.030961	-3.073235	-0.342289
C	1.434122	-0.035908	1.323256
C	-2.891711	-2.031668	-1.359526
C	-3.218284	-0.851935	-0.477458
C	-3.210708	-1.757341	-2.761466
C	-2.716575	0.401978	-0.810143
C	-3.959867	-1.036090	0.679065
C	-2.998922	1.485642	0.007255
C	-4.212440	0.054143	1.501714
C	-3.745269	1.312939	1.168068
C	-2.270400	3.173929	-1.506173
C	-3.111998	2.905184	-2.579463
C	-1.138803	3.959138	-1.676775
C	-2.791403	3.404329	-3.833365
C	-0.835716	4.459877	-2.935180
C	-1.652512	4.176367	-4.020268
H	0.676707	-1.040908	-1.131532
H	0.734433	-3.518489	0.733483
H	2.444920	-1.919151	1.223535
H	3.587168	-3.533984	-1.486696
H	2.983821	-3.830841	0.144274
H	2.540749	-4.912275	-1.165574
H	2.017249	-2.820708	-3.314462
H	0.863932	-4.115468	-3.006517
H	0.336571	-2.431830	-2.997499
H	-3.471065	-2.909466	-1.058584
H	-2.118506	0.526774	-1.704879
H	-4.340519	-2.016056	0.936076
H	-4.790004	-0.076019	2.407338
H	-3.953995	2.164620	1.803381
H	-4.010118	2.314800	-2.448122
H	-0.512016	4.198425	-0.826618
H	-3.444998	3.189300	-4.668897
H	0.048030	5.071357	-3.063780
H	-1.409811	4.560920	-5.002068

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	1.964422
Br2	C16	1.933642
Br3	C16	1.943368
Br4	C16	1.936583
O5	C17	1.424412
O5	C15	1.339315
O6	C15	1.203936
O7	C22	1.361656
O7	C25	1.368679
N8	C19	1.148332
C9	C14	1.509312
C9	C13	1.510673
C9	C11	1.516479
C9	C10	1.495020
C10	H31	1.084835
C10	C12	1.500570
C10	C11	1.514362
C11	H32	1.084472
C11	C15	1.474045
C12	H33	1.093296
C12	C16	1.539978
C13	H36	1.091409
C13	H35	1.089878
C13	H34	1.090300
C14	H39	1.087354
C14	H38	1.091286
C14	H37	1.091377
C17	C18	1.508795
C17	C19	1.463711
C17	H40	1.093959
C18	C21	1.386147
C18	C20	1.390931
C20	H41	1.083427
C20	C22	1.386430
C21	C23	1.388939
C21	H42	1.082259
C22	C24	1.390808
C23	H43	1.081978
C23	C24	1.383523
C24	H44	1.082843
C25	C27	1.387865
C25	C26	1.390130
C26	H45	1.082785
C26	C28	1.387154
C27	C29	1.387870
C27	H46	1.082999
C28	C30	1.388542
C28	H47	1.082376
C29	H48	1.082337
C29	C30	1.387426
C30	H49	1.081996

Solvation input


CPCM Dielectric	-0.02922878Eh
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	-11427.14170766	Eh
Nuclear Repulsion	6034.84031855	Eh
Electronic Energy	-17461.98202621	Eh
One Electron Energy	-27900.50973018	Eh
Two Electron Energy	10438.52770397	Eh
Potential Energy	-22834.78705879	Eh
Kinetic Energy	11407.64535113	Eh
Virial Ratio	2.00170906
Dispersion correction	-0.035541995	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-75.24187	75.78728	0.54541
y	-18.81639	18.29590	-0.52049
z	-67.02549	67.50808	0.48259
μ [Debye]			2.27526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14170766	Eh
Final Single Point Energy	-11427.17724966
CPCM Dielectric	-0.02922878	Eh
Nuclear Repulsion	6034.84031855	Eh
Dispersion correction	-0.035541995	Eh

Report data

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