Tralomethrin_CONF29_octanol

Title:	Tralomethrin_CONF29_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406428
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_CONF29_octanol
Br	3.186605	0.713395	-0.676931
Br	0.827940	1.236956	1.793568
Br	0.843326	-1.843678	2.401718
Br	3.500148	-0.193659	2.610107
O	-1.798106	-1.777956	-0.638224
O	-1.350857	-3.954639	-0.796410
O	-3.969709	2.696031	-1.544659
N	-4.078849	-3.044910	-2.816157
C	1.011821	-1.641566	-2.062387
C	0.940668	-1.005500	-0.706908
C	0.453200	-2.420753	-0.884257
C	2.154108	-0.744784	0.136775
C	2.314046	-2.162513	-2.620838
C	0.093084	-1.095151	-3.128171
C	-0.964616	-2.814412	-0.769233
C	1.856423	-0.389678	1.603573
C	-3.190575	-2.048221	-0.565019
C	-3.881935	-0.739412	-0.282601
C	-3.665941	-2.619819	-1.832046
C	-3.612282	0.354873	-1.096054
C	-4.751968	-0.631046	0.790139
C	-4.193505	1.577947	-0.800298
C	-5.356465	0.592353	1.050560
C	-5.073021	1.699871	0.270755
C	-2.785351	2.840072	-2.221230
C	-2.846270	3.228595	-3.550027
C	-1.562089	2.655410	-1.588356
C	-1.667010	3.434205	-4.253625
C	-0.392506	2.848930	-2.307003
C	-0.438388	3.237299	-3.639965
H	0.169801	-0.246308	-0.625609
H	1.109863	-3.213049	-0.540538
H	2.820683	-1.611243	0.141262
H	2.850185	-1.378112	-3.155815
H	2.979669	-2.569368	-1.859668
H	2.112089	-2.966092	-3.331205
H	-0.818615	-0.652440	-2.730663
H	0.609702	-0.316776	-3.692336
H	-0.190421	-1.879404	-3.832382
H	-3.409664	-2.769675	0.227806
H	-2.950648	0.250140	-1.947756
H	-4.953752	-1.487710	1.420306
H	-6.039085	0.688846	1.884378
H	-5.527129	2.658442	0.488278
H	-3.807439	3.371735	-4.027736
H	-1.522292	2.365553	-0.545864
H	-1.714215	3.740499	-5.290575
H	0.561450	2.700172	-1.817436
H	0.478521	3.389819	-4.193763

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	1.963276
Br2	C16	1.933860
Br3	C16	1.943584
Br4	C16	1.937361
O5	C15	1.336454
O5	C17	1.420342
O6	C15	1.204175
O7	C22	1.361716
O7	C25	1.371568
N8	C19	1.148769
C9	C14	1.509484
C9	C13	1.509650
C9	C10	1.498988
C9	C11	1.518940
C10	C12	1.500737
C10	C11	1.507322
C10	H31	1.084997
C11	C15	1.475940
C11	H32	1.084934
C12	C16	1.538250
C12	H33	1.093203
C13	H35	1.089938
C13	H36	1.091397
C13	H34	1.090381
C14	H39	1.091486
C14	H38	1.091350
C14	H37	1.088669
C17	C18	1.506891
C17	H40	1.094106
C17	C19	1.469032
C18	C21	1.385450
C18	C20	1.389920
C20	H41	1.083570
C20	C22	1.386074
C21	C23	1.389223
C21	H42	1.082451
C22	C24	1.391247
C23	H43	1.081912
C23	C24	1.383847
C24	H44	1.082769
C25	C27	1.389604
C25	C26	1.385772
C26	H45	1.082839
C26	C28	1.388517
C27	H46	1.082770
C27	C29	1.386300
C28	H47	1.082271
C28	C30	1.387394
C29	H48	1.082514
C29	C30	1.389145
C30	H49	1.081978

Solvation input


CPCM Dielectric	-0.03259097Eh
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	-11427.14375053	Eh
Nuclear Repulsion	5890.00631163	Eh
Electronic Energy	-17317.15006216	Eh
One Electron Energy	-27609.36176175	Eh
Two Electron Energy	10292.21169959	Eh
Potential Energy	-22834.80725639	Eh
Kinetic Energy	11407.66350585	Eh
Virial Ratio	2.00170765
Dispersion correction	-0.034691455	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-92.39200	93.31124	0.91924
y	-0.57939	1.53732	0.95793
z	-87.54080	88.23256	0.69176
μ [Debye]			3.80519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14375053	Eh
Final Single Point Energy	-11427.17844199
CPCM Dielectric	-0.03259097	Eh
Nuclear Repulsion	5890.00631163	Eh
Dispersion correction	-0.034691455	Eh

Report data

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