Tralomethrin_CONF49_octanol

Title:	Tralomethrin_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406414
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_CONF49_octanol
Br	3.693340	0.522008	0.003852
Br	2.496866	-1.120953	2.784888
Br	1.045249	-3.186111	0.915984
Br	4.148272	-2.799424	0.708634
O	-2.447192	-1.236000	-1.037578
O	-1.883353	-0.331568	0.926966
O	-3.994665	3.296132	-2.400017
N	-5.089547	-2.655034	-2.411638
C	0.388994	0.771764	-1.081919
C	0.928170	-0.096312	0.014052
C	-0.238362	-0.584769	-0.798954
C	2.248430	-0.804170	-0.081498
C	1.097078	0.894291	-2.408834
C	-0.311137	2.043821	-0.669541
C	-1.569923	-0.691926	-0.175888
C	2.474625	-1.870422	1.003938
C	-3.810276	-1.219842	-0.642907
C	-4.382596	0.180938	-0.606467
C	-4.508231	-2.029257	-1.644137
C	-3.945525	1.127606	-1.523149
C	-5.327544	0.512726	0.352529
C	-4.449464	2.417205	-1.461803
C	-5.842897	1.800757	0.383359
C	-5.409371	2.761050	-0.516555
C	-3.745899	4.600068	-2.066927
C	-3.161458	4.961578	-0.858741
C	-4.046843	5.558928	-3.023769
C	-2.891986	6.300600	-0.613310
C	-3.759604	6.891960	-2.768614
C	-3.189259	7.270473	-1.561236
H	0.678717	0.257859	1.009442
H	-0.038190	-1.326841	-1.564558
H	2.354789	-1.299493	-1.050434
H	1.823087	1.707575	-2.388177
H	1.616329	-0.016157	-2.708021
H	0.371447	1.122725	-3.191407
H	-0.830723	1.959962	0.283458
H	0.421027	2.847163	-0.571004
H	-1.034658	2.350205	-1.427056
H	-3.948789	-1.708916	0.327657
H	-3.210182	0.884011	-2.280565
H	-5.656184	-0.224816	1.073772
H	-6.585837	2.064768	1.124217
H	-5.816538	3.763354	-0.476836
H	-2.912380	4.215851	-0.113752
H	-4.496842	5.260787	-3.962512
H	-2.439407	6.583222	0.328494
H	-3.992090	7.637352	-3.518140
H	-2.973681	8.311928	-1.362086

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	1.963109
Br2	C16	1.932351
Br3	C16	1.944708
Br4	C16	1.936839
O5	C15	1.344666
O5	C17	1.419163
O6	C15	1.201825
O7	C25	1.368606
O7	C22	1.363672
N8	C19	1.148296
C9	C14	1.509426
C9	C13	1.509006
C9	C10	1.498472
C9	C11	1.521127
C10	C12	1.501093
C10	C11	1.503451
C10	H31	1.085571
C11	H32	1.084845
C11	C15	1.474025
C12	H33	1.093387
C12	C16	1.538255
C13	H35	1.089977
C13	H34	1.090388
C13	H36	1.091395
C14	H38	1.091390
C14	H37	1.088673
C14	H39	1.091413
C17	C18	1.513626
C17	C19	1.464498
C17	H40	1.095616
C18	C21	1.386609
C18	C20	1.388351
C20	H41	1.083396
C20	C22	1.385923
C21	H42	1.082665
C21	C23	1.387647
C22	C24	1.390376
C23	C24	1.385624
C23	H43	1.081911
C24	H44	1.082578
C25	C26	1.389955
C25	C27	1.387633
C26	C28	1.387743
C26	H45	1.083124
C27	H46	1.082878
C27	C29	1.387294
C28	H47	1.082450
C28	C30	1.388376
C29	H48	1.082335
C29	C30	1.387922
C30	H49	1.082018

Solvation input


CPCM Dielectric	-0.03166097Eh
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	-11427.14466745	Eh
Nuclear Repulsion	5552.58648996	Eh
Electronic Energy	-16979.73115741	Eh
One Electron Energy	-26935.58024571	Eh
Two Electron Energy	9955.84908831	Eh
Potential Energy	-22834.81647463	Eh
Kinetic Energy	11407.67180718	Eh
Virial Ratio	2.00170700
Dispersion correction	-0.031316962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-139.49640	139.63070	0.13430
y	102.76869	-101.02417	1.74452
z	-59.97519	60.14962	0.17443
μ [Debye]			4.46937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14466745	Eh
Final Single Point Energy	-11427.17598441
CPCM Dielectric	-0.03166097	Eh
Nuclear Repulsion	5552.58648996	Eh
Dispersion correction	-0.031316962	Eh

Report data

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