Tralomethrin_CONF51_water

Title:	Tralomethrin_CONF51_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407590
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_CONF51_water
Br	3.681399	0.608270	-0.043550
Br	2.518144	-0.933477	2.816339
Br	1.078379	-3.079914	1.034096
Br	4.174786	-2.690612	0.799213
O	-2.456229	-1.244013	-0.938369
O	-1.865131	-0.258054	0.979578
O	-3.977024	3.249565	-2.472144
N	-5.142673	-2.689884	-2.209496
C	0.368370	0.761995	-1.117107
C	0.928598	-0.042416	0.015993
C	-0.242612	-0.583852	-0.755716
C	2.255070	-0.740542	-0.059766
C	1.063733	0.819672	-2.454987
C	-0.338879	2.048200	-0.765282
C	-1.564917	-0.666239	-0.112469
C	2.500754	-1.755879	1.068136
C	-3.814206	-1.195302	-0.527634
C	-4.372553	0.211153	-0.546297
C	-4.537444	-2.035855	-1.482487
C	-3.936089	1.114690	-1.505675
C	-5.307632	0.588948	0.405404
C	-4.431771	2.408685	-1.493622
C	-5.813346	1.880941	0.387153
C	-5.379614	2.800031	-0.554988
C	-3.766399	4.576022	-2.178402
C	-4.209192	5.511310	-3.100951
C	-3.084757	4.968853	-1.033000
C	-3.963650	6.858811	-2.874722
C	-2.858310	6.319992	-0.814095
C	-3.295027	7.268949	-1.729808
H	0.688641	0.361163	0.994646
H	-0.045337	-1.362601	-1.484417
H	2.360040	-1.275364	-1.007805
H	1.803699	1.620131	-2.470706
H	1.562969	-0.111712	-2.720620
H	0.333980	1.030437	-3.238046
H	-0.836952	2.016548	0.201988
H	0.387285	2.861891	-0.730914
H	-1.080714	2.301035	-1.524669
H	-3.946684	-1.640511	0.464412
H	-3.206613	0.834418	-2.255762
H	-5.634856	-0.116594	1.158167
H	-6.547928	2.181063	1.122078
H	-5.778779	3.806081	-0.553205
H	-4.736854	5.187287	-3.988930
H	-2.728661	4.235031	-0.320050
H	-4.307328	7.589331	-3.595126
H	-2.329639	6.629828	0.077775
H	-3.112200	8.320373	-1.553053

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	1.963153
Br2	C16	1.932061
Br3	C16	1.943548
Br4	C16	1.936086
O5	C15	1.345500
O5	C17	1.419569
O6	C15	1.203873
O7	C25	1.374822
O7	C22	1.367984
N8	C19	1.150043
C9	C10	1.498282
C9	C14	1.509406
C9	C13	1.508900
C9	C11	1.521580
C10	H31	1.085457
C10	C12	1.500882
C10	C11	1.503470
C11	H32	1.084607
C11	C15	1.472768
C12	C16	1.537346
C12	H33	1.093541
C13	H34	1.090198
C13	H36	1.090937
C13	H35	1.089621
C14	H38	1.091141
C14	H37	1.088435
C14	H39	1.091290
C17	H40	1.095407
C17	C18	1.513346
C17	C19	1.463334
C18	C20	1.388267
C18	C21	1.386664
C20	H41	1.083198
C20	C22	1.385738
C21	H42	1.082366
C21	C23	1.387561
C22	C24	1.390177
C23	C24	1.385814
C23	H43	1.081572
C24	H44	1.082346
C25	C27	1.389567
C25	C26	1.386335
C26	C28	1.388247
C26	H45	1.082555
C27	H46	1.083327
C27	C29	1.387362
C28	H47	1.082015
C28	C30	1.387839
C29	C30	1.389162
C29	H48	1.082092
C30	H49	1.081740

Solvation input


CPCM Dielectric	-0.03726282Eh
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	-11427.12931365	Eh
Nuclear Repulsion	5556.09436118	Eh
Electronic Energy	-16983.22367483	Eh
One Electron Energy	-26942.61838767	Eh
Two Electron Energy	9959.39471283	Eh
Potential Energy	-22834.78543580	Eh
Kinetic Energy	11407.65612214	Eh
Virial Ratio	2.00170703
Dispersion correction	-0.031511540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.57688	140.73361	0.15673
y	99.54320	-97.74140	1.80180
z	-62.28992	62.34831	0.05839
μ [Debye]			4.59950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12931365	Eh
Final Single Point Energy	-11427.16082519
CPCM Dielectric	-0.03726282	Eh
Nuclear Repulsion	5556.09436118	Eh
Dispersion correction	-0.031511540	Eh

Report data

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