Tralomethrin_CONF59_octanol

Title:	Tralomethrin_CONF59_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414470
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_CONF59_octanol
Br	3.847846	0.124883	0.770323
Br	2.187775	-2.144644	2.789955
Br	0.954406	-3.467297	0.222103
Br	4.064564	-3.284797	0.542178
O	-2.243100	-0.619146	-1.290915
O	-1.797941	-0.417271	0.889219
O	-3.154943	4.275457	-1.559251
N	-4.886022	-1.168839	-3.193920
C	0.743604	0.940492	-0.572633
C	1.091722	-0.232397	0.294437
C	-0.013973	-0.369904	-0.712545
C	2.369224	-1.003499	0.136427
C	1.601510	1.325552	-1.753393
C	0.106212	2.128827	0.104446
C	-1.409471	-0.478305	-0.246673
C	2.402055	-2.349787	0.880803
C	-3.630287	-0.505435	-1.001494
C	-4.007163	0.900688	-0.593072
C	-4.314507	-0.878585	-2.240924
C	-3.476615	1.976314	-1.292570
C	-4.864736	1.108765	0.475890
C	-3.786295	3.267261	-0.894556
C	-5.186213	2.406996	0.846153
C	-4.645686	3.492636	0.175488
C	-3.792713	5.466782	-1.783036
C	-3.065270	6.626690	-1.562735
C	-5.090101	5.521902	-2.277050
C	-3.642620	7.856453	-1.845984
C	-5.657954	6.758867	-2.545787
C	-4.940134	7.928528	-2.333148
H	0.761476	-0.122395	1.322540
H	0.197387	-0.906957	-1.631237
H	2.577212	-1.210291	-0.916855
H	2.070002	0.473942	-2.246522
H	0.988364	1.830634	-2.501999
H	2.388642	2.018194	-1.453580
H	0.885978	2.800356	0.468276
H	-0.511801	2.693036	-0.596460
H	-0.512415	1.859407	0.958872
H	-3.936095	-1.218993	-0.229171
H	-2.811410	1.826822	-2.134953
H	-5.271026	0.267465	1.022787
H	-5.849397	2.578449	1.683655
H	-4.884370	4.499104	0.494889
H	-2.053756	6.565046	-1.181080
H	-5.653038	4.614813	-2.460303
H	-3.073384	8.761528	-1.677597
H	-6.668226	6.804293	-2.931566
H	-5.388661	8.889263	-2.549071

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	1.965043
Br2	C16	1.932061
Br3	C16	1.943811
Br4	C16	1.937227
O5	C15	1.343583
O5	C17	1.421613
O6	C15	1.202034
O7	C25	1.369703
O7	C22	1.362675
N8	C19	1.148511
C9	C14	1.508922
C9	C13	1.509460
C9	C11	1.520078
C9	C10	1.499555
C10	H31	1.085430
C10	C12	1.500526
C10	C11	1.501826
C11	H32	1.084940
C11	C15	1.475196
C12	H33	1.093355
C12	C16	1.538722
C13	H36	1.090513
C13	H34	1.089909
C13	H35	1.091543
C14	H38	1.091577
C14	H39	1.088729
C14	H37	1.091494
C17	H40	1.095065
C17	C19	1.464099
C17	C18	1.511961
C18	C20	1.388434
C18	C21	1.386148
C20	H41	1.083723
C20	C22	1.385951
C21	C23	1.387748
C21	H42	1.082568
C22	C24	1.390806
C23	C24	1.385848
C23	H43	1.081951
C24	H44	1.082573
C25	C27	1.389354
C25	C26	1.386756
C26	C28	1.387761
C26	H45	1.082876
C27	H46	1.083185
C27	C29	1.387357
C28	H47	1.082379
C28	C30	1.387828
C29	H48	1.082376
C29	C30	1.388736
C30	H49	1.082040

Solvation input


CPCM Dielectric	-0.03115611Eh
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	-11427.14478116	Eh
Nuclear Repulsion	5486.07152035	Eh
Electronic Energy	-16913.21630151	Eh
One Electron Energy	-26802.96892532	Eh
Two Electron Energy	9889.75262381	Eh
Potential Energy	-22834.81719548	Eh
Kinetic Energy	11407.67241432	Eh
Virial Ratio	2.00170695
Dispersion correction	-0.030453631	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-136.56563	136.44974	-0.11589
y	131.56007	-129.88242	1.67765
z	-54.93560	55.17939	0.24379
μ [Debye]			4.31910

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14478116	Eh
Final Single Point Energy	-11427.17523479
CPCM Dielectric	-0.03115611	Eh
Nuclear Repulsion	5486.07152035	Eh
Dispersion correction	-0.030453631	Eh

Report data

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