Tralomethrin_CONF72_water

Title:	Tralomethrin_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464793
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF72_water
Br	3.118747	-3.265420	-0.883541
Br	3.876434	0.057073	-0.341630
Br	2.032415	0.033798	2.195165
Br	4.438146	-1.950589	2.015462
O	-2.073795	0.045997	1.044672
O	-0.944329	0.720248	-0.762415
O	-5.601147	2.977858	-2.819212
N	-4.291643	1.337395	3.121528
C	-0.252344	-2.384932	-0.779947
C	0.935324	-1.557484	-0.398832
C	-0.370864	-1.341763	0.320409
C	2.102923	-2.127799	0.351147
C	-0.382765	-3.818593	-0.325376
C	-0.867923	-2.140569	-2.135651
C	-1.114889	-0.089780	0.112841
C	3.048571	-1.087913	0.976351
C	-2.949445	1.151309	0.887012
C	-3.921309	0.967943	-0.257114
C	-3.686140	1.241409	2.148411
C	-4.282132	2.079074	-1.003754
C	-4.462905	-0.282287	-0.528943
C	-5.217969	1.937290	-2.020998
C	-5.371471	-0.410684	-1.568325
C	-5.760661	0.693337	-2.311059
C	-5.684590	4.252409	-2.311184
C	-5.241461	5.283456	-3.126146
C	-6.244757	4.517699	-1.067717
C	-5.358853	6.595646	-2.689537
C	-6.342315	5.833644	-0.638876
C	-5.902054	6.876353	-1.443646
H	1.192841	-0.796044	-1.128241
H	-0.465859	-1.763431	1.314646
H	1.763165	-2.786762	1.154867
H	-1.437111	-4.096874	-0.292164
H	0.113242	-4.491983	-1.024986
H	0.028197	-3.996529	0.668075
H	-0.695420	-1.134732	-2.511668
H	-0.439050	-2.836493	-2.858136
H	-1.944865	-2.314991	-2.106579
H	-2.392135	2.086129	0.767302
H	-3.831902	3.040593	-0.788617
H	-4.186060	-1.149731	0.055589
H	-5.794622	-1.379841	-1.795251
H	-6.479793	0.592096	-3.113659
H	-4.813993	5.060727	-4.095437
H	-6.603407	3.714972	-0.435986
H	-5.016349	7.399659	-3.327423
H	-6.773767	6.041668	0.331378
H	-5.985331	7.899576	-1.102812

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	1.962278
Br2	C16	1.932207
Br3	C16	1.943275
Br4	C16	1.937751
O5	C17	1.418920
O5	C15	1.343966
O6	C15	1.204703
O7	C22	1.366292
O7	C25	1.374604
N8	C19	1.150132
C9	C13	1.509645
C9	C14	1.508835
C9	C10	1.496821
C9	C11	1.520866
C10	H31	1.085423
C10	C11	1.506642
C10	C12	1.500338
C11	H32	1.084129
C11	C15	1.471095
C12	H33	1.093450
C12	C16	1.538341
C13	H36	1.089723
C13	H34	1.090958
C13	H35	1.090381
C14	H39	1.091363
C14	H38	1.090975
C14	H37	1.087591
C17	H40	1.094903
C17	C19	1.463545
C17	C18	1.512338
C18	C20	1.386462
C18	C21	1.389350
C20	H41	1.083287
C20	C22	1.389489
C21	H42	1.082026
C21	C23	1.386468
C22	C24	1.387829
C23	H43	1.081581
C23	C24	1.386357
C24	H44	1.082390
C25	C26	1.386933
C25	C27	1.389380
C26	H45	1.082526
C26	C28	1.387894
C27	C29	1.387492
C27	H46	1.082629
C28	C30	1.387843
C28	H47	1.081963
C29	C30	1.388786
C29	H48	1.082043
C30	H49	1.081706

Solvation input


CPCM Dielectric	-0.03721814Eh
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	-11427.12955504	Eh
Nuclear Repulsion	5450.49710641	Eh
Electronic Energy	-16877.62666145	Eh
One Electron Energy	-26731.56173511	Eh
Two Electron Energy	9853.93507366	Eh
Potential Energy	-22834.78537689	Eh
Kinetic Energy	11407.65582185	Eh
Virial Ratio	2.00170708
Dispersion correction	-0.029458285	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-175.18359	174.72461	-0.45899
y	55.96835	-56.89308	-0.92473
z	-46.56376	45.83800	-0.72576
μ [Debye]			3.20762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12955504	Eh
Final Single Point Energy	-11427.15901333
CPCM Dielectric	-0.03721814	Eh
Nuclear Repulsion	5450.49710641	Eh
Dispersion correction	-0.029458285	Eh

Report data

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