Tralomethrin_CONF58_octanol

Title:	Tralomethrin_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403512
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_CONF58_octanol
Br	3.466058	-1.888867	-1.413879
Br	3.224358	0.949229	0.566789
Br	1.464729	-0.664963	2.598746
Br	4.333405	-1.680622	1.900518
O	-2.533758	-0.999776	0.863220
O	-1.438984	0.624803	-0.210638
O	-5.615424	2.863772	-2.347920
N	-5.234672	-1.254115	2.755062
C	-0.030887	-1.987266	-1.401309
C	0.885328	-1.150366	-0.562945
C	-0.456173	-1.550411	-0.008350
C	2.152681	-1.688894	0.033551
C	0.199665	-3.469408	-1.571174
C	-0.636121	-1.344001	-2.624066
C	-1.484262	-0.510513	0.184376
C	2.759105	-0.829820	1.157121
C	-3.645581	-0.125351	1.015949
C	-4.373998	0.101621	-0.288517
C	-4.522594	-0.777270	1.990668
C	-4.653876	1.400618	-0.683189
C	-4.735678	-0.979274	-1.083404
C	-5.285909	1.620808	-1.900616
C	-5.378419	-0.743759	-2.288699
C	-5.648636	0.550133	-2.706778
C	-4.860633	3.958078	-2.016341
C	-3.471112	3.938705	-2.045488
C	-5.547495	5.123420	-1.708247
C	-2.773314	5.100670	-1.748995
C	-4.835854	6.280969	-1.427367
C	-3.448235	6.274059	-1.439523
H	0.950118	-0.117568	-0.890601
H	-0.484708	-2.355970	0.717147
H	2.000010	-2.691452	0.442393
H	-0.745160	-3.963257	-1.805280
H	0.884518	-3.664973	-2.397078
H	0.598093	-3.951963	-0.678525
H	-0.001162	-1.537106	-3.490386
H	-1.620373	-1.766559	-2.835536
H	-0.743889	-0.264790	-2.535989
H	-3.334744	0.831544	1.448493
H	-4.369081	2.227883	-0.045030
H	-4.520951	-1.994227	-0.772750
H	-5.664856	-1.575959	-2.917985
H	-6.140286	0.731553	-3.654279
H	-2.930514	3.033328	-2.293368
H	-6.630254	5.123752	-1.694139
H	-1.691212	5.085269	-1.766897
H	-5.373689	7.189865	-1.190141
H	-2.896062	7.176398	-1.212082

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	1.964689
Br2	C16	1.931312
Br3	C16	1.944446
Br4	C16	1.937763
O5	C15	1.342255
O5	C17	1.422707
O6	C15	1.202925
O7	C22	1.361477
O7	C25	1.370095
N8	C19	1.148362
C9	C13	1.509554
C9	C11	1.520541
C9	C14	1.508387
C9	C10	1.497567
C10	H31	1.085462
C10	C11	1.505735
C10	C12	1.500668
C11	H32	1.084475
C11	C15	1.474957
C12	H33	1.093427
C12	C16	1.538885
C13	H36	1.090150
C13	H35	1.090590
C13	H34	1.091507
C14	H37	1.091317
C14	H39	1.088149
C14	H38	1.091800
C17	C18	1.511205
C17	H40	1.095154
C17	C19	1.464318
C18	C20	1.386179
C18	C21	1.389601
C20	C22	1.389272
C20	H41	1.082923
C21	C23	1.386117
C21	H42	1.082933
C22	C24	1.388457
C23	C24	1.386349
C23	H43	1.081944
C24	H44	1.082770
C25	C26	1.389962
C25	C27	1.387344
C26	C28	1.387441
C26	H45	1.083235
C27	H46	1.082851
C27	C29	1.387532
C28	H47	1.082360
C28	C30	1.388572
C29	H48	1.082421
C29	C30	1.387689
C30	H49	1.082054

Solvation input


CPCM Dielectric	-0.03080898Eh
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	-11427.14544692	Eh
Nuclear Repulsion	5541.29327641	Eh
Electronic Energy	-16968.43872333	Eh
One Electron Energy	-26913.00461595	Eh
Two Electron Energy	9944.56589261	Eh
Potential Energy	-22834.80748128	Eh
Kinetic Energy	11407.66203436	Eh
Virial Ratio	2.00170792
Dispersion correction	-0.030022591	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-155.91369	156.30574	0.39205
y	37.52240	-37.91373	-0.39132
z	-59.15711	57.83791	-1.31919
μ [Debye]			3.63673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14544692	Eh
Final Single Point Energy	-11427.17546951
CPCM Dielectric	-0.03080898	Eh
Nuclear Repulsion	5541.29327641	Eh
Dispersion correction	-0.030022591	Eh

Report data

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