Tralomethrin_CONF64_octanol

Title:	Tralomethrin_CONF64_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414465
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_CONF64_octanol
Br	3.646583	-0.689033	1.951603
Br	1.967377	-3.588120	1.054361
Br	1.258701	-2.282643	-1.708048
Br	4.253901	-2.572229	-0.847600
O	-1.940719	0.448742	-1.099500
O	-1.872695	-0.829336	0.731437
O	-4.690940	4.376760	0.928769
N	-3.989139	0.888577	-3.648032
C	0.669463	1.024480	1.236088
C	1.039553	-0.391409	0.923202
C	0.090106	0.338772	0.009323
C	2.400845	-0.793333	0.437184
C	1.617355	2.163135	0.946100
C	-0.184021	1.267551	2.455646
C	-1.317009	-0.096043	-0.043687
C	2.470352	-2.197807	-0.188895
C	-3.330128	0.169766	-1.224803
C	-4.162888	0.941417	-0.228685
C	-3.678919	0.567476	-2.590212
C	-4.015106	2.321478	-0.144091
C	-5.057569	0.269718	0.589317
C	-4.795876	3.030029	0.757608
C	-5.821287	0.991349	1.496087
C	-5.699635	2.367351	1.581008
C	-4.379090	5.204030	-0.117161
C	-4.937838	5.049402	-1.380296
C	-3.524440	6.262687	0.155141
C	-4.619869	5.962072	-2.375712
C	-3.226735	7.175103	-0.846831
C	-3.766654	7.026451	-2.116766
H	0.566704	-1.116573	1.577816
H	0.483733	0.712427	-0.929309
H	2.774750	-0.089561	-0.311532
H	2.297234	2.326550	1.783089
H	2.216333	2.011097	0.048273
H	1.050231	3.084075	0.799061
H	0.457847	1.456120	3.317817
H	-0.815883	2.146684	2.315755
H	-0.826882	0.426869	2.708129
H	-3.527227	-0.903316	-1.133746
H	-3.302033	2.834664	-0.779076
H	-5.157737	-0.805778	0.521583
H	-6.521047	0.477430	2.141669
H	-6.299108	2.931674	2.284268
H	-5.616486	4.232904	-1.593399
H	-3.102613	6.373933	1.146316
H	-5.052493	5.840320	-3.360428
H	-2.562729	8.002200	-0.630850
H	-3.527660	7.735983	-2.897919

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	1.963723
Br2	C16	1.931745
Br3	C16	1.945025
Br4	C16	1.937816
O5	C15	1.341844
O5	C17	1.422669
O6	C15	1.203047
O7	C25	1.369524
O7	C22	1.361614
N8	C19	1.148184
C9	C13	1.509678
C9	C14	1.508257
C9	C10	1.496531
C9	C11	1.520132
C10	C12	1.500291
C10	H31	1.085343
C10	C11	1.506582
C11	C15	1.473719
C11	H32	1.084246
C12	C16	1.539270
C12	H33	1.093470
C13	H34	1.090638
C13	H36	1.091504
C13	H35	1.089947
C14	H39	1.088009
C14	H37	1.091280
C14	H38	1.091647
C17	H40	1.094826
C17	C19	1.464299
C17	C18	1.510359
C18	C20	1.390527
C18	C21	1.385915
C20	H41	1.083992
C20	C22	1.387338
C21	H42	1.082272
C21	C23	1.387893
C22	C24	1.390651
C23	C24	1.383977
C23	H43	1.081921
C24	H44	1.082776
C25	C26	1.389827
C25	C27	1.387562
C26	C28	1.387416
C26	H45	1.082887
C27	H46	1.082932
C27	C29	1.387472
C28	C30	1.388500
C28	H47	1.082429
C29	C30	1.387928
C29	H48	1.082424
C30	H49	1.082014

Solvation input


CPCM Dielectric	-0.03040539Eh
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	-11427.14593783	Eh
Nuclear Repulsion	5513.60776154	Eh
Electronic Energy	-16940.75369937	Eh
One Electron Energy	-26857.94851204	Eh
Two Electron Energy	9917.19481267	Eh
Potential Energy	-22834.81681582	Eh
Kinetic Energy	11407.67087799	Eh
Virial Ratio	2.00170719
Dispersion correction	-0.029623573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-137.40875	137.54510	0.13636
y	128.98156	-127.89933	1.08223
z	2.17458	-1.35666	0.81792
μ [Debye]			3.46544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14593783	Eh
Final Single Point Energy	-11427.1755614
CPCM Dielectric	-0.03040539	Eh
Nuclear Repulsion	5513.60776154	Eh
Dispersion correction	-0.029623573	Eh

Report data

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