Tralomethrin_CONF49_water

Title:	Tralomethrin_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403450
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_water
Br	3.669781	0.579821	-0.015165
Br	2.492441	-0.997963	2.820719
Br	1.054212	-3.116528	1.006715
Br	4.156955	-2.714028	0.786228
O	-2.449453	-1.251200	-1.029369
O	-1.901236	-0.324269	0.930527
O	-3.988086	3.288042	-2.437054
N	-5.098348	-2.630330	-2.441281
C	0.365226	0.761459	-1.107458
C	0.912650	-0.064691	0.016424
C	-0.244526	-0.594287	-0.782996
C	2.239435	-0.762120	-0.058089
C	1.078413	0.849419	-2.434145
C	-0.351902	2.036905	-0.736788
C	-1.577838	-0.698231	-0.166961
C	2.475938	-1.792255	1.058628
C	-3.817388	-1.223560	-0.650169
C	-4.381432	0.180023	-0.620437
C	-4.510652	-2.020389	-1.663322
C	-3.939884	1.118686	-1.543828
C	-5.326881	0.520349	0.334817
C	-4.443640	2.407773	-1.492858
C	-5.840289	1.809755	0.355614
C	-5.403735	2.761561	-0.551652
C	-3.722572	4.586622	-2.074745
C	-3.069294	4.899675	-0.888713
C	-4.084574	5.580204	-2.972213
C	-2.792397	6.229028	-0.602623
C	-3.789563	6.904063	-2.677684
C	-3.150860	7.235144	-1.490532
H	0.659038	0.317902	1.000127
H	-0.031089	-1.356462	-1.524682
H	2.353297	-1.281215	-1.013773
H	1.821431	1.647151	-2.422264
H	1.576974	-0.077831	-2.715513
H	0.358811	1.081779	-3.220514
H	-0.866458	1.979472	0.220823
H	0.370516	2.851929	-0.669685
H	-1.081549	2.305827	-1.502322
H	-3.973419	-1.715921	0.315894
H	-3.200474	0.868149	-2.294724
H	-5.657376	-0.212153	1.059913
H	-6.583644	2.080630	1.093064
H	-5.808748	3.764909	-0.521917
H	-2.775181	4.122934	-0.193282
H	-4.588216	5.318524	-3.894258
H	-2.287839	6.475832	0.322444
H	-4.070234	7.678674	-3.379271
H	-2.931122	8.268887	-1.259748

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	1.961769
Br2	C16	1.932909
Br3	C16	1.943630
Br4	C16	1.936410
O5	C15	1.345078
O5	C17	1.419790
O6	C15	1.203708
O7	C25	1.374073
O7	C22	1.368908
N8	C19	1.150059
C9	C10	1.498435
C9	C14	1.509447
C9	C13	1.508798
C9	C11	1.521552
C10	H31	1.085527
C10	C12	1.500772
C10	C11	1.502864
C11	H32	1.084695
C11	C15	1.472421
C12	C16	1.537585
C12	H33	1.093506
C13	H34	1.090226
C13	H36	1.090960
C13	H35	1.089736
C14	H38	1.091171
C14	H37	1.088616
C14	H39	1.091213
C17	C18	1.512969
C17	C19	1.463568
C17	H40	1.095465
C18	C21	1.386436
C18	C20	1.388778
C20	H41	1.083209
C20	C22	1.384960
C21	H42	1.082382
C21	C23	1.388016
C22	C24	1.390258
C23	C24	1.385513
C23	H43	1.081565
C24	H44	1.082417
C25	C26	1.389765
C25	C27	1.386975
C26	H45	1.083261
C26	C28	1.387696
C27	H46	1.082727
C27	C29	1.387941
C28	C30	1.388938
C28	H47	1.082238
C29	H48	1.082138
C29	C30	1.388123
C30	H49	1.081744

Solvation input


CPCM Dielectric	-0.03745891Eh
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	-11427.12918507	Eh
Nuclear Repulsion	5560.69694949	Eh
Electronic Energy	-16987.82613456	Eh
One Electron Energy	-26951.80452728	Eh
Two Electron Energy	9963.97839272	Eh
Potential Energy	-22834.78625194	Eh
Kinetic Energy	11407.65706687	Eh
Virial Ratio	2.00170693
Dispersion correction	-0.031596702	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-139.45125	139.59924	0.14799
y	100.14300	-98.43040	1.71260
z	-61.41760	61.58486	0.16726
μ [Debye]			4.38993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12918507	Eh
Final Single Point Energy	-11427.16078177
CPCM Dielectric	-0.03745891	Eh
Nuclear Repulsion	5560.69694949	Eh
Dispersion correction	-0.031596702	Eh

Report data

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