Tralomethrin_CONF47_water

Title:	Tralomethrin_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407594
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_CONF47_water
Br	3.477394	-1.661014	-1.510196
Br	3.186791	1.029935	0.638723
Br	1.463726	-0.732490	2.575079
Br	4.348571	-1.656981	1.807654
O	-2.554972	-1.193707	0.796624
O	-1.518049	0.598405	-0.051379
O	-5.525325	2.823507	-2.214148
N	-5.250805	-1.869625	2.559251
C	-0.013177	-1.850472	-1.494648
C	0.879838	-1.048277	-0.598117
C	-0.438531	-1.542975	-0.068305
C	2.167221	-1.589170	-0.049292
C	0.267222	-3.304779	-1.785443
C	-0.655202	-1.131597	-2.655029
C	-1.516433	-0.577639	0.210533
C	2.756628	-0.789197	1.125006
C	-3.726222	-0.411870	1.017016
C	-4.439107	-0.087012	-0.274046
C	-4.570874	-1.240182	1.878103
C	-4.655551	1.239704	-0.612023
C	-4.840068	-1.112658	-1.122567
C	-5.259590	1.539633	-1.826225
C	-5.460836	-0.797018	-2.320196
C	-5.664598	0.526479	-2.682597
C	-4.639217	3.837114	-1.943628
C	-3.261074	3.661550	-1.986946
C	-5.187654	5.085168	-1.683534
C	-2.435373	4.752312	-1.752258
C	-4.348759	6.168126	-1.464726
C	-2.970269	6.006779	-1.491112
H	0.907308	0.008488	-0.844390
H	-0.425942	-2.405945	0.588341
H	2.044545	-2.620134	0.293818
H	0.954730	-3.407366	-2.625384
H	0.683011	-3.843885	-0.934439
H	-0.662187	-3.806974	-2.058457
H	-1.625012	-1.572812	-2.891484
H	-0.800777	-0.068134	-2.475846
H	-0.023136	-1.229091	-3.538781
H	-3.491888	0.504279	1.568842
H	-4.345345	2.025758	0.065302
H	-4.673834	-2.148727	-0.854442
H	-5.781185	-1.586608	-2.986154
H	-6.138289	0.772552	-3.624256
H	-2.825446	2.693191	-2.199377
H	-6.263130	5.206940	-1.658762
H	-1.362325	4.615547	-1.781618
H	-4.779381	7.140550	-1.265126
H	-2.318171	6.851038	-1.312388

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	1.963659
Br2	C16	1.931516
Br3	C16	1.943585
Br4	C16	1.937354
O5	C17	1.425366
O5	C15	1.342239
O6	C15	1.204857
O7	C25	1.373233
O7	C22	1.367272
N8	C19	1.149986
C9	C13	1.509369
C9	C11	1.519847
C9	C10	1.498252
C9	C14	1.508463
C10	H31	1.085430
C10	C11	1.504501
C10	C12	1.500376
C11	H32	1.084463
C11	C15	1.473600
C12	H33	1.093463
C12	C16	1.538289
C13	H35	1.089827
C13	H34	1.090272
C13	H36	1.091118
C14	H39	1.090885
C14	H38	1.088234
C14	H37	1.091381
C17	C18	1.510159
C17	H40	1.094876
C17	C19	1.463219
C18	C20	1.386092
C18	C21	1.390218
C20	H41	1.082995
C20	C22	1.388923
C21	C23	1.385387
C21	H42	1.083035
C22	C24	1.387042
C23	C24	1.387263
C23	H43	1.081469
C24	H44	1.082431
C25	C27	1.387830
C25	C26	1.389956
C26	C28	1.388028
C26	H45	1.082875
C27	C29	1.387235
C27	H46	1.082631
C28	H47	1.082127
C28	C30	1.388524
C29	C30	1.388151
C29	H48	1.082074
C30	H49	1.081641

Solvation input


CPCM Dielectric	-0.03607346Eh
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	-11427.12938009	Eh
Nuclear Repulsion	5566.17087346	Eh
Electronic Energy	-16993.30025355	Eh
One Electron Energy	-26962.77486790	Eh
Two Electron Energy	9969.47461435	Eh
Potential Energy	-22834.77638331	Eh
Kinetic Energy	11407.64700322	Eh
Virial Ratio	2.00170783
Dispersion correction	-0.030373636	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-153.49216	153.88938	0.39722
y	34.27853	-34.66344	-0.38491
z	-59.23720	57.87364	-1.36356
μ [Debye]			3.74018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12938009	Eh
Final Single Point Energy	-11427.15975373
CPCM Dielectric	-0.03607346	Eh
Nuclear Repulsion	5566.17087346	Eh
Dispersion correction	-0.030373636	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License