Tralomethrin_CONF110_water

Title:	Tralomethrin_CONF110_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407615
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_CONF110_water
Br	3.855439	-2.507894	1.577361
Br	2.953793	-2.672663	-1.742547
Br	1.501996	0.093136	-1.472714
Br	4.553175	-0.135846	-0.827820
O	-2.124694	-0.249348	0.679276
O	-1.589766	-2.264232	-0.121767
O	-3.939971	4.438579	0.756106
N	-3.076797	-0.241310	-2.570078
C	0.477445	-2.042607	2.320240
C	1.146211	-1.957549	0.985487
C	-0.041227	-1.073369	1.270717
C	2.496621	-1.333892	0.784823
C	1.086274	-1.399616	3.541835
C	-0.279220	-3.308704	2.633494
C	-1.296318	-1.297678	0.536100
C	2.857021	-1.058264	-0.685122
C	-3.385831	-0.325321	0.028789
C	-4.226073	0.843258	0.476436
C	-3.196602	-0.292405	-1.427018
C	-3.726753	2.137063	0.388299
C	-5.506120	0.612648	0.958396
C	-4.513133	3.199465	0.807050
C	-6.284981	1.687961	1.363036
C	-5.796562	2.982251	1.298846
C	-4.726149	5.552423	0.569981
C	-5.643964	5.625539	-0.469829
C	-4.524968	6.628324	1.420395
C	-6.370240	6.793786	-0.647733
C	-5.249859	7.795848	1.222730
C	-6.177326	7.881804	0.194091
H	0.941591	-2.807329	0.342028
H	0.162707	-0.033000	1.498077
H	2.570075	-0.384381	1.321691
H	1.620453	-0.475610	3.321868
H	0.299018	-1.154905	4.256371
H	1.777446	-2.083855	4.034181
H	0.388195	-4.018322	3.124626
H	-1.105285	-3.104263	3.316200
H	-0.682339	-3.799047	1.749850
H	-3.897558	-1.261241	0.272381
H	-2.733284	2.328511	-0.000338
H	-5.892507	-0.396274	1.021072
H	-7.281773	1.516362	1.746129
H	-6.411438	3.806359	1.636201
H	-5.789698	4.786490	-1.138633
H	-3.805077	6.554949	2.225589
H	-7.086295	6.854001	-1.456747
H	-5.091556	8.637123	1.884505
H	-6.744394	8.791032	0.046401

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	1.962851
Br2	C16	1.932303
Br3	C16	1.944766
Br4	C16	1.936016
O5	C15	1.343764
O5	C17	1.421046
O6	C15	1.205457
O7	C25	1.375997
O7	C22	1.366204
N8	C19	1.150456
C9	C13	1.508776
C9	C14	1.507870
C9	C10	1.495342
C9	C11	1.519849
C10	C12	1.500940
C10	H31	1.085373
C10	C11	1.507693
C11	H32	1.084274
C11	C15	1.471472
C12	H33	1.093249
C12	C16	1.538375
C13	H36	1.090095
C13	H35	1.090971
C13	H34	1.089734
C14	H37	1.090968
C14	H38	1.090994
C14	H39	1.088011
C17	C19	1.468423
C17	C18	1.507306
C17	H40	1.094143
C18	C21	1.387078
C18	C20	1.389611
C20	C22	1.386522
C20	H41	1.083823
C21	C23	1.388040
C21	H42	1.082195
C22	C24	1.391487
C23	C24	1.384868
C23	H43	1.081573
C24	H44	1.082144
C25	C27	1.386088
C25	C26	1.388861
C26	C28	1.387057
C26	H45	1.082839
C27	H46	1.082573
C27	C29	1.388399
C28	C30	1.389124
C28	H47	1.082065
C29	C30	1.387689
C29	H48	1.082012
C30	H49	1.081700

Solvation input


CPCM Dielectric	-0.03942830Eh
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	-11427.13099651	Eh
Nuclear Repulsion	5428.68208061	Eh
Electronic Energy	-16855.81307712	Eh
One Electron Energy	-26689.06146666	Eh
Two Electron Energy	9833.24838954	Eh
Potential Energy	-22834.77838712	Eh
Kinetic Energy	11407.64739061	Eh
Virial Ratio	2.00170794
Dispersion correction	-0.028195441	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-163.64648	161.99227	-1.65421
y	73.31176	-72.15374	1.15802
z	51.12087	-47.90280	3.21807
μ [Debye]			9.65662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13099651	Eh
Final Single Point Energy	-11427.15919196
CPCM Dielectric	-0.0394283	Eh
Nuclear Repulsion	5428.68208061	Eh
Dispersion correction	-0.028195441	Eh

Report data

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