Tralomethrin_CONF15_water

Title:	Tralomethrin_CONF15_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403464
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_CONF15_water
Br	3.859683	-0.950866	0.289116
Br	1.664618	1.669815	0.464355
Br	-0.504111	-0.219134	1.714184
Br	2.262167	0.133968	3.145032
O	-2.185317	-2.789886	-0.736783
O	-1.344420	-1.250934	-2.124059
O	-3.808316	2.589937	-0.692209
N	-4.220359	-2.285959	-3.465441
C	1.388084	-2.731206	-1.448321
C	1.235607	-1.473096	-0.658371
C	0.109153	-2.483393	-0.671215
C	1.945286	-1.209363	0.636434
C	2.229511	-3.875082	-0.936551
C	1.413318	-2.602741	-2.950801
C	-1.172490	-2.090227	-1.276252
C	1.404408	0.004026	1.413653
C	-3.518005	-2.332908	-0.948725
C	-3.756476	-1.037382	-0.211208
C	-3.866891	-2.281396	-2.370924
C	-3.748644	0.190210	-0.854168
C	-3.892871	-1.103674	1.172880
C	-3.828674	1.354469	-0.100388
C	-4.008344	0.065561	1.907350
C	-3.961084	1.301783	1.277489
C	-2.924006	2.827654	-1.717833
C	-3.344325	3.682473	-2.726242
C	-1.645323	2.283474	-1.735749
C	-2.474638	3.993212	-3.762107
C	-0.793177	2.589842	-2.786501
C	-1.200372	3.444004	-3.802428
H	1.070203	-0.593034	-1.272719
H	0.010440	-3.099557	0.215162
H	1.875768	-2.077636	1.297045
H	3.268791	-3.757368	-1.243747
H	2.204693	-3.976208	0.148303
H	1.865140	-4.813394	-1.357190
H	2.444323	-2.484062	-3.287031
H	1.013330	-3.502527	-3.420368
H	0.849406	-1.748275	-3.317851
H	-4.141133	-3.118184	-0.514697
H	-3.668829	0.250681	-1.932139
H	-3.909232	-2.063590	1.673444
H	-4.121642	0.018305	2.982005
H	-4.027175	2.216739	1.851616
H	-4.341714	4.102390	-2.698772
H	-1.310938	1.625811	-0.943891
H	-2.802956	4.661889	-4.546878
H	0.198847	2.157444	-2.806934
H	-0.529291	3.680053	-4.617181

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	1.962745
Br2	C16	1.934872
Br3	C16	1.944881
Br4	C16	1.936571
O5	C17	1.424712
O5	C15	1.344012
O6	C15	1.205301
O7	C25	1.374925
O7	C22	1.370054
N8	C19	1.150186
C9	C14	1.508173
C9	C11	1.516895
C9	C13	1.509424
C9	C10	1.493356
C10	H31	1.085952
C10	C12	1.499906
C10	C11	1.513196
C11	H32	1.084005
C11	C15	1.470802
C12	C16	1.539133
C12	H33	1.093224
C13	H34	1.090105
C13	H35	1.089840
C13	H36	1.090932
C14	H39	1.087582
C14	H37	1.090920
C14	H38	1.090916
C17	H40	1.092395
C17	C19	1.465273
C17	C18	1.509698
C18	C21	1.392371
C18	C20	1.385800
C20	H41	1.082612
C20	C22	1.389276
C21	H42	1.082715
C21	C23	1.385601
C22	C24	1.385227
C23	H43	1.081644
C23	C24	1.388237
C24	H44	1.082190
C25	C26	1.387181
C25	C27	1.389778
C26	H45	1.082529
C26	C28	1.387779
C27	H46	1.082300
C27	C29	1.387117
C28	C30	1.388168
C28	H47	1.082029
C29	C30	1.388347
C29	H48	1.082357
C30	H49	1.081615

Solvation input


CPCM Dielectric	-0.03860124Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.12811267	Eh
Nuclear Repulsion	6014.89000729	Eh
Electronic Energy	-17442.01811995	Eh
One Electron Energy	-27861.08067110	Eh
Two Electron Energy	10419.06255115	Eh
Potential Energy	-22834.76218747	Eh
Kinetic Energy	11407.63407481	Eh
Virial Ratio	2.00170886
Dispersion correction	-0.036029559	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-81.57246	82.15208	0.57962
y	-18.68014	17.01968	-1.66046
z	-73.10894	75.10393	1.99499
μ [Debye]			6.75998

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12811267	Eh
Final Single Point Energy	-11427.16414223
CPCM Dielectric	-0.03860124	Eh
Nuclear Repulsion	6014.89000729	Eh
Dispersion correction	-0.036029559	Eh

Report data

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