Tralomethrin_CONF50_octanol

Title:	Tralomethrin_CONF50_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414479
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_CONF50_octanol
Br	3.475187	-1.704767	-1.470615
Br	3.209826	0.982224	0.689502
Br	1.462626	-0.775655	2.614035
Br	4.346702	-1.710554	1.853298
O	-2.551564	-1.161479	0.822207
O	-1.495834	0.604486	-0.052158
O	-5.556223	2.817625	-2.228339
N	-5.249287	-1.763286	2.609954
C	-0.012841	-1.865295	-1.466401
C	0.885312	-1.072363	-0.566128
C	-0.442280	-1.549234	-0.043366
C	2.164709	-1.625815	-0.010558
C	0.250337	-3.324153	-1.751928
C	-0.639064	-1.141118	-2.632474
C	-1.507852	-0.565764	0.225855
C	2.759810	-0.834368	1.167573
C	-3.711495	-0.361765	1.030204
C	-4.426612	-0.057354	-0.265174
C	-4.560212	-1.156980	1.919868
C	-4.658390	1.263440	-0.616261
C	-4.817286	-1.095565	-1.103181
C	-5.271967	1.545976	-1.830419
C	-5.444265	-0.798081	-2.302302
C	-5.666607	0.518978	-2.675720
C	-4.696872	3.849693	-1.963193
C	-3.315305	3.710414	-2.027955
C	-5.272247	5.081829	-1.685347
C	-2.513989	4.820105	-1.798867
C	-4.457874	6.184237	-1.471767
C	-3.076491	6.058625	-1.521096
H	0.924842	-0.015912	-0.812632
H	-0.446604	-2.409928	0.616598
H	2.033495	-2.657339	0.327428
H	-0.685506	-3.818666	-2.018663
H	0.933638	-3.440799	-2.593773
H	0.663567	-3.865741	-0.900829
H	-0.002979	-1.246494	-3.512896
H	-1.613190	-1.570085	-2.875476
H	-0.773957	-0.075519	-2.456625
H	-3.462207	0.565363	1.557046
H	-4.353962	2.060167	0.051361
H	-4.638710	-2.127498	-0.826555
H	-5.755938	-1.597785	-2.960908
H	-6.146630	0.751144	-3.618090
H	-2.858787	2.754479	-2.253642
H	-6.350275	5.175621	-1.643060
H	-1.438091	4.711019	-1.845855
H	-4.909974	7.144300	-1.258340
H	-2.443282	6.918557	-1.347162

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	1.963505
Br2	C16	1.931599
Br3	C16	1.943807
Br4	C16	1.938078
O5	C17	1.424165
O5	C15	1.341584
O6	C15	1.202880
O7	C25	1.368923
O7	C22	1.362436
N8	C19	1.148325
C9	C13	1.509654
C9	C11	1.519652
C9	C10	1.498637
C9	C14	1.508746
C10	H31	1.085549
C10	C11	1.504389
C10	C12	1.500608
C11	H32	1.084604
C11	C15	1.474835
C12	H33	1.093386
C12	C16	1.539002
C13	H36	1.090159
C13	H35	1.090509
C13	H34	1.091555
C14	H37	1.091261
C14	H39	1.088403
C14	H38	1.091780
C17	C18	1.510650
C17	H40	1.095113
C17	C19	1.464305
C18	C20	1.386175
C18	C21	1.390239
C20	H41	1.083129
C20	C22	1.389418
C21	C23	1.385457
C21	H42	1.083188
C22	C24	1.387443
C23	C24	1.386911
C23	H43	1.081863
C24	H44	1.082767
C25	C27	1.387953
C25	C26	1.390079
C26	C28	1.387805
C26	H45	1.083123
C27	C29	1.387128
C27	H46	1.082926
C28	H47	1.082434
C28	C30	1.388343
C29	C30	1.387959
C29	H48	1.082435
C30	H49	1.081984

Solvation input


CPCM Dielectric	-0.03066549Eh
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	-11427.14527662	Eh
Nuclear Repulsion	5557.17406659	Eh
Electronic Energy	-16984.31934322	Eh
One Electron Energy	-26944.75310216	Eh
Two Electron Energy	9960.43375894	Eh
Potential Energy	-22834.81052351	Eh
Kinetic Energy	11407.66524689	Eh
Virial Ratio	2.00170763
Dispersion correction	-0.030265707	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-154.14974	154.52900	0.37925
y	35.85920	-36.16182	-0.30263
z	-60.20699	58.83367	-1.37332
μ [Debye]			3.70216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14527662	Eh
Final Single Point Energy	-11427.17554233
CPCM Dielectric	-0.03066549	Eh
Nuclear Repulsion	5557.17406659	Eh
Dispersion correction	-0.030265707	Eh

Report data

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