Tralomethrin_CONF8_gas

Title:	Tralomethrin_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414529
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_CONF8_gas
Br	3.475776	-1.868825	-1.549361
Br	0.959994	0.491634	-1.848813
Br	0.844695	0.699271	1.284864
Br	3.526498	1.281292	-0.211426
O	-1.645085	-2.651133	0.481029
O	-1.369774	-2.279221	2.674190
O	-3.471292	2.307454	1.271321
N	-4.180160	-4.430332	-0.699494
C	1.262042	-3.660832	0.500512
C	1.157927	-2.254649	0.003660
C	0.549401	-2.616299	1.338415
C	2.327403	-1.317097	-0.062792
C	2.556948	-4.173505	1.089617
C	0.511200	-4.730694	-0.255861
C	-0.903282	-2.504469	1.592303
C	1.947812	0.164808	-0.220792
C	-3.054478	-2.455297	0.586649
C	-3.414737	-1.099212	0.033618
C	-3.680712	-3.559436	-0.141709
C	-3.306895	-0.002272	0.881099
C	-3.759502	-0.918364	-1.297807
C	-3.547931	1.271214	0.393232
C	-4.009963	0.361219	-1.772057
C	-3.907346	1.459531	-0.936723
C	-2.721035	3.408114	0.967794
C	-1.623142	3.364555	0.117902
C	-3.076389	4.593237	1.598066
C	-0.884775	4.518870	-0.096289
C	-2.325568	5.736033	1.377361
C	-1.229289	5.707958	0.526949
H	0.448742	-2.127762	-0.807305
H	1.105066	-2.311448	2.217815
H	2.945157	-1.390314	0.835869
H	2.352194	-5.009817	1.759173
H	3.224450	-4.529690	0.304893
H	3.096710	-3.425228	1.670151
H	-0.385958	-4.364738	-0.747068
H	1.160725	-5.146598	-1.027276
H	0.222904	-5.545954	0.409249
H	-3.365927	-2.528022	1.632660
H	-3.034007	-0.129370	1.921564
H	-3.848814	-1.765713	-1.965281
H	-4.293873	0.503413	-2.805991
H	-4.108428	2.454748	-1.311719
H	-1.331401	2.443792	-0.369157
H	-3.931996	4.609766	2.260294
H	-0.026342	4.476594	-0.753628
H	-2.604532	6.656707	1.872539
H	-0.646992	6.603058	0.356464

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	1.957818
Br2	C16	1.932111
Br3	C16	1.941525
Br4	C16	1.933617
O5	C17	1.426848
O5	C15	1.344140
O6	C15	1.199513
O7	C25	1.366187
O7	C22	1.360407
N8	C19	1.148491
C9	C10	1.495009
C9	C13	1.512171
C9	C14	1.510122
C9	C11	1.516901
C10	C12	1.500365
C10	H31	1.084762
C10	C11	1.510849
C11	H32	1.083994
C11	C15	1.478936
C12	H33	1.092965
C12	C16	1.537887
C13	H36	1.090083
C13	H34	1.090709
C13	H35	1.090054
C14	H38	1.090844
C14	H37	1.086324
C14	H39	1.090933
C17	H40	1.093814
C17	C18	1.508177
C17	C19	1.463488
C18	C21	1.387178
C18	C20	1.390371
C20	H41	1.083139
C20	C22	1.384875
C21	H42	1.082358
C21	C23	1.387435
C22	C24	1.390476
C23	H43	1.081593
C23	C24	1.383692
C24	H44	1.082364
C25	C27	1.388537
C25	C26	1.389094
C26	H45	1.081732
C26	C28	1.386905
C27	C29	1.385072
C27	H46	1.082073
C28	C30	1.386018
C28	H47	1.082030
C29	C30	1.387738
C29	H48	1.081972
C30	H49	1.081360

Total SCF energy

	Value	Units
Total Energy	-11427.11230502	Eh
Nuclear Repulsion	5938.58055962	Eh
Electronic Energy	-17365.69286464	Eh
One Electron Energy	-27707.24119078	Eh
Two Electron Energy	10341.54832614	Eh
Potential Energy	-22834.83339029	Eh
Kinetic Energy	11407.72108527	Eh
Virial Ratio	2.00169983
Dispersion correction	-0.033913416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-89.63895	90.49995	0.86100
y	-17.01542	17.66452	0.64910
z	25.47430	-25.56066	-0.08636
μ [Debye]			2.74950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11230502	Eh
Final Single Point Energy	-11427.14621844
Nuclear Repulsion	5938.58055962	Eh
Dispersion correction	-0.033913416	Eh

Report data

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