Tralomethrin_CONF99_octanol

Title:	Tralomethrin_CONF99_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406371
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_CONF99_octanol
Br	3.567843	-1.477261	1.949780
Br	2.016921	-3.752052	-0.149919
Br	1.265666	-1.403645	-2.088030
Br	4.264897	-1.917501	-1.368255
O	-1.997588	0.582566	-0.562826
O	-1.955087	-1.222027	0.757703
O	-5.604104	4.140256	1.218060
N	-3.684028	1.306931	-3.298955
C	0.530449	0.267606	1.993434
C	0.955461	-0.851611	1.099037
C	-0.022077	0.175235	0.580230
C	2.333614	-0.949936	0.515427
C	1.438276	1.446658	2.248161
C	-0.322312	-0.079897	3.188376
C	-1.403491	-0.255390	0.299621
C	2.464696	-1.941610	-0.654036
C	-3.354806	0.302880	-0.909774
C	-4.309216	0.895247	0.097777
C	-3.530811	0.876680	-2.245410
C	-4.492838	2.274234	0.148301
C	-4.954663	0.060352	0.997738
C	-5.327190	2.812845	1.117315
C	-5.787878	0.614465	1.960463
C	-5.972429	1.983246	2.029853
C	-4.791060	5.075976	0.629898
C	-3.447109	5.175491	0.965944
C	-5.370693	5.964659	-0.262034
C	-2.680340	6.177468	0.390023
C	-4.594746	6.970999	-0.821102
C	-3.248254	7.077141	-0.503159
H	0.510089	-1.806970	1.358544
H	0.363109	0.931530	-0.094220
H	2.677345	0.023900	0.155755
H	2.046009	1.720609	1.385623
H	0.840039	2.321145	2.509805
H	2.109219	1.245440	3.083938
H	-0.923059	-0.975070	3.045209
H	0.321701	-0.255377	4.051824
H	-0.993599	0.743280	3.439186
H	-3.521516	-0.774881	-0.998987
H	-3.997953	2.915292	-0.571657
H	-4.812133	-1.010896	0.951932
H	-6.294162	-0.027487	2.669252
H	-6.621161	2.414968	2.781805
H	-3.002514	4.483816	1.671082
H	-6.421195	5.874746	-0.508949
H	-1.632377	6.257808	0.648427
H	-5.047641	7.669370	-1.512989
H	-2.644687	7.859267	-0.944603

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	1.964373
Br2	C16	1.931926
Br3	C16	1.945101
Br4	C16	1.936857
O5	C15	1.341244
O5	C17	1.428509
O6	C15	1.203530
O7	C22	1.359725
O7	C25	1.372059
N8	C19	1.148281
C9	C14	1.508591
C9	C13	1.509702
C9	C11	1.520185
C9	C10	1.494399
C10	H31	1.085546
C10	C12	1.499858
C10	C11	1.509687
C11	H32	1.084082
C11	C15	1.473935
C12	C16	1.538910
C12	H33	1.093559
C13	H34	1.090119
C13	H35	1.091363
C13	H36	1.090494
C14	H39	1.091399
C14	H38	1.091370
C14	H37	1.087533
C17	C19	1.464291
C17	H40	1.094221
C17	C18	1.508959
C18	C20	1.392076
C18	C21	1.386932
C20	C22	1.387528
C20	H41	1.083608
C21	H42	1.081659
C21	C23	1.388570
C22	C24	1.391867
C23	C24	1.382908
C23	H43	1.082039
C24	H44	1.082898
C25	C27	1.386100
C25	C26	1.388897
C26	C28	1.386931
C26	H45	1.083189
C27	C29	1.388298
C27	H46	1.082869
C28	C30	1.389141
C28	H47	1.082337
C29	C30	1.387586
C29	H48	1.082379
C30	H49	1.082075

Solvation input


CPCM Dielectric	-0.02956831Eh
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	-11427.14565510	Eh
Nuclear Repulsion	5513.17636923	Eh
Electronic Energy	-16940.32202433	Eh
One Electron Energy	-26856.94950448	Eh
Two Electron Energy	9916.62748015	Eh
Potential Energy	-22834.80770148	Eh
Kinetic Energy	11407.66204637	Eh
Virial Ratio	2.00170794
Dispersion correction	-0.029218484	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-138.84573	139.10222	0.25649
y	115.46499	-114.41838	1.04660
z	37.70832	-36.05856	1.64976
μ [Debye]			5.00861

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1456551	Eh
Final Single Point Energy	-11427.17487359
CPCM Dielectric	-0.02956831	Eh
Nuclear Repulsion	5513.17636923	Eh
Dispersion correction	-0.029218484	Eh

Report data

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