Tralomethrin_CONF46_octanol

Title:	Tralomethrin_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443631
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_CONF46_octanol
Br	3.551539	-1.512636	-1.404801
Br	3.137002	1.165376	0.730700
Br	1.393587	-0.642875	2.614803
Br	4.327387	-1.486190	1.938105
O	-2.567871	-1.262023	0.693559
O	-1.556291	0.579989	-0.070755
O	-5.474342	2.659083	-2.439384
N	-5.277343	-2.015347	2.407978
C	0.074886	-1.790223	-1.506384
C	0.910618	-0.974409	-0.566929
C	-0.406474	-1.523280	-0.090115
C	2.197454	-1.479914	0.017440
C	0.414264	-3.228158	-1.816140
C	-0.554481	-1.069815	-2.673457
C	-1.527518	-0.599162	0.165808
C	2.733133	-0.663034	1.206215
C	-3.768742	-0.519940	0.887630
C	-4.457585	-0.218524	-0.421909
C	-4.603313	-1.370016	1.738781
C	-4.658507	1.102212	-0.791146
C	-4.843352	-1.257550	-1.261671
C	-5.232030	1.383482	-2.024712
C	-5.436165	-0.961148	-2.478191
C	-5.624306	0.356226	-2.870183
C	-4.573068	3.658560	-2.189307
C	-5.096695	4.920487	-1.944466
C	-3.198165	3.457376	-2.234712
C	-4.237056	5.990398	-1.743914
C	-2.351557	4.535592	-2.018584
C	-2.862026	5.803172	-1.772992
H	0.908080	0.087212	-0.793491
H	-0.385168	-2.395592	0.554295
H	2.094100	-2.513321	0.359477
H	1.115175	-3.292932	-2.648939
H	0.841767	-3.766538	-0.970365
H	-0.491672	-3.762436	-2.108148
H	-0.744677	-0.016040	-2.477480
H	0.109578	-1.123562	-3.537769
H	-1.500181	-1.538263	-2.952927
H	-3.574096	0.405097	1.440130
H	-4.359166	1.900987	-0.123749
H	-4.687929	-2.289867	-0.972414
H	-5.745636	-1.761821	-3.136654
H	-6.075084	0.587576	-3.827077
H	-6.170004	5.061880	-1.916831
H	-2.781613	2.478323	-2.437263
H	-4.648740	6.973626	-1.555760
H	-1.281026	4.378485	-2.050100
H	-2.193464	6.637807	-1.608478

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	1.964023
Br2	C16	1.931918
Br3	C16	1.943942
Br4	C16	1.937755
O5	C17	1.424936
O5	C15	1.341730
O6	C15	1.202991
O7	C25	1.368864
O7	C22	1.363021
N8	C19	1.148300
C9	C13	1.509564
C9	C11	1.519468
C9	C10	1.498858
C9	C14	1.509023
C10	H31	1.085530
C10	C11	1.504441
C10	C12	1.500989
C11	H32	1.084733
C11	C15	1.475205
C12	H33	1.093436
C12	C16	1.538646
C13	H35	1.089930
C13	H34	1.090425
C13	H36	1.091532
C14	H38	1.091283
C14	H37	1.088588
C14	H39	1.091740
C17	C18	1.510049
C17	H40	1.094914
C17	C19	1.464102
C18	C20	1.386019
C18	C21	1.390536
C20	H41	1.083081
C20	C22	1.389146
C21	C23	1.385353
C21	H42	1.083284
C22	C24	1.387068
C23	C24	1.387274
C23	H43	1.081861
C24	H44	1.082760
C25	C26	1.388017
C25	C27	1.390286
C26	H45	1.082935
C26	C28	1.387051
C27	C29	1.387806
C27	H46	1.083092
C28	C30	1.388023
C28	H47	1.082415
C29	H48	1.082457
C29	C30	1.388399
C30	H49	1.081968

Solvation input


CPCM Dielectric	-0.03064101Eh
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	-11427.14524350	Eh
Nuclear Repulsion	5575.24712688	Eh
Electronic Energy	-17002.39237038	Eh
One Electron Energy	-26980.88705936	Eh
Two Electron Energy	9978.49468898	Eh
Potential Energy	-22834.80972140	Eh
Kinetic Energy	11407.66447790	Eh
Virial Ratio	2.00170769
Dispersion correction	-0.030497448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-151.40695	151.83568	0.42873
y	28.64223	-28.94594	-0.30371
z	-65.16123	63.77132	-1.38991
μ [Debye]			3.77686

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1452435	Eh
Final Single Point Energy	-11427.17574095
CPCM Dielectric	-0.03064101	Eh
Nuclear Repulsion	5575.24712688	Eh
Dispersion correction	-0.030497448	Eh

Report data

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