Tralomethrin_CONF19_water

Title:	Tralomethrin_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407604
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_CONF19_water
Br	3.535141	0.791505	0.939578
Br	2.567577	-2.377586	1.910266
Br	1.164117	-2.777673	-0.862532
Br	4.213856	-2.101820	-0.760498
O	-2.512853	-0.528473	-0.921947
O	-1.928375	-0.794274	1.221278
O	-4.895889	3.717612	0.532531
N	-4.796052	-1.822081	-2.906213
C	0.162365	1.428355	0.263140
C	0.823210	0.117922	0.553750
C	-0.378663	0.146552	-0.351480
C	2.165019	-0.248818	-0.006334
C	0.761779	2.406353	-0.717298
C	-0.567934	2.102738	1.396710
C	-1.646667	-0.444194	0.104521
C	2.509696	-1.743693	0.087138
C	-3.820968	-0.980337	-0.631527
C	-4.720606	0.100532	-0.061861
C	-4.355879	-1.444539	-1.913155
C	-4.327852	1.431882	-0.058194
C	-5.961937	-0.278817	0.429996
C	-5.200996	2.390544	0.444099
C	-6.822991	0.691545	0.919455
C	-6.451732	2.025328	0.927099
C	-3.817339	4.252172	-0.134537
C	-3.685332	4.141232	-1.512517
C	-2.898456	4.971002	0.614348
C	-2.606376	4.749575	-2.137571
C	-1.831912	5.587814	-0.025624
C	-1.678455	5.474260	-1.400036
H	0.633995	-0.252538	1.556271
H	-0.202167	0.065716	-1.418117
H	2.240110	0.035733	-1.059332
H	1.473401	3.064961	-0.218617
H	1.271152	1.924969	-1.551679
H	-0.026924	3.032742	-1.137722
H	0.108643	2.792843	1.903215
H	-1.410728	2.684162	1.020409
H	-0.941427	1.406129	2.144177
H	-3.804306	-1.842406	0.044528
H	-3.360440	1.724935	-0.442784
H	-6.256441	-1.320912	0.427729
H	-7.794133	0.407019	1.301376
H	-7.122505	2.782286	1.312724
H	-4.412487	3.589196	-2.094755
H	-3.018384	5.049085	1.687446
H	-2.497188	4.660841	-3.210421
H	-1.114824	6.150301	0.557662
H	-0.841844	5.948313	-1.895507

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	1.963226
Br2	C16	1.931053
Br3	C16	1.944626
Br4	C16	1.936725
O5	C17	1.414104
O5	C15	1.345741
O6	C15	1.203770
O7	C22	1.364559
O7	C25	1.376228
N8	C19	1.149980
C9	C14	1.507684
C9	C13	1.508985
C9	C10	1.496130
C9	C11	1.521015
C10	H31	1.085399
C10	C12	1.499548
C10	C11	1.504912
C11	H32	1.084159
C11	C15	1.471310
C12	C16	1.536942
C12	H33	1.093349
C13	H34	1.090345
C13	H36	1.091408
C13	H35	1.089671
C14	H39	1.087873
C14	H37	1.091123
C14	H38	1.090852
C17	H40	1.095669
C17	C19	1.464303
C17	C18	1.517282
C18	C20	1.388079
C18	C21	1.388068
C20	H41	1.081515
C20	C22	1.390580
C21	H42	1.082913
C21	C23	1.386574
C22	C24	1.389609
C23	H43	1.081636
C23	C24	1.384510
C24	H44	1.082418
C25	C26	1.388727
C25	C27	1.386323
C26	C28	1.387415
C26	H45	1.082820
C27	C29	1.388358
C27	H46	1.082598
C28	H47	1.082036
C28	C30	1.389303
C29	H48	1.082049
C29	C30	1.387607
C30	H49	1.081728

Solvation input


CPCM Dielectric	-0.03600225Eh
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	-11427.12907379	Eh
Nuclear Repulsion	5652.01256760	Eh
Electronic Energy	-17079.14164138	Eh
One Electron Energy	-27134.05689549	Eh
Two Electron Energy	10054.91525410	Eh
Potential Energy	-22834.78467691	Eh
Kinetic Energy	11407.65560312	Eh
Virial Ratio	2.00170705
Dispersion correction	-0.033324219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-141.24145	141.57385	0.33239
y	98.83124	-97.10601	1.72523
z	-11.50399	11.63264	0.12864
μ [Debye]			4.47779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12907379	Eh
Final Single Point Energy	-11427.16239801
CPCM Dielectric	-0.03600225	Eh
Nuclear Repulsion	5652.0125676	Eh
Dispersion correction	-0.033324219	Eh

Report data

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