Tralomethrin_CONF36_gas

Title:	Tralomethrin_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464615
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_CONF36_gas
Br	3.768475	0.522495	-0.754498
Br	3.022491	-1.164689	2.183210
Br	0.967116	-2.927244	0.597788
Br	3.964620	-2.868995	-0.288561
O	-2.572340	-0.561508	-0.178608
O	-1.433738	0.455488	1.469047
O	-5.061495	3.623149	-1.663271
N	-4.514368	-3.040548	0.860224
C	0.360918	1.171279	-1.061398
C	1.042668	0.229039	-0.119321
C	-0.348849	-0.087725	-0.593075
C	2.199269	-0.630910	-0.536902
C	0.723886	1.204958	-2.527610
C	-0.042528	2.524172	-0.527662
C	-1.465006	-0.024383	0.371216
C	2.529292	-1.785054	0.425915
C	-3.769631	-0.551122	0.583447
C	-4.814884	0.321557	-0.081135
C	-4.192569	-1.946313	0.726068
C	-4.422448	1.567444	-0.562426
C	-6.141435	-0.070843	-0.159825
C	-5.366951	2.414865	-1.122783
C	-7.076134	0.789294	-0.721504
C	-6.700846	2.028538	-1.200611
C	-3.930290	4.297666	-1.298012
C	-3.092450	4.744652	-2.308802
C	-3.656152	4.595947	0.030817
C	-1.979371	5.507781	-1.987102
C	-2.533902	5.348518	0.339430
C	-1.693491	5.809441	-0.664314
H	1.100863	0.590815	0.902509
H	-0.461483	-0.850779	-1.354901
H	2.022250	-1.079485	-1.517630
H	1.564574	1.876484	-2.701821
H	0.989648	0.228480	-2.932358
H	-0.123884	1.572483	-3.107532
H	-0.270442	2.514185	0.535645
H	0.771213	3.234017	-0.682247
H	-0.915431	2.910198	-1.057815
H	-3.566085	-0.165457	1.588521
H	-3.387838	1.880000	-0.507882
H	-6.456820	-1.039080	0.205230
H	-8.111738	0.484117	-0.785695
H	-7.425505	2.699574	-1.642045
H	-3.325040	4.507724	-3.338756
H	-4.317527	4.253333	0.816356
H	-1.331695	5.863256	-2.777526
H	-2.322440	5.583440	1.374063
H	-0.823841	6.402332	-0.415854

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	1.959617
Br2	C16	1.927741
Br3	C16	1.942816
Br4	C16	1.935348
O5	C17	1.419275
O5	C15	1.347961
O6	C15	1.198535
O7	C25	1.366752
O7	C22	1.358448
N8	C19	1.148435
C9	C13	1.510847
C9	C14	1.509292
C9	C10	1.496699
C9	C11	1.519272
C10	C11	1.503696
C10	C12	1.500537
C10	H31	1.085544
C11	H32	1.084120
C11	C15	1.476373
C12	H33	1.092878
C12	C16	1.538824
C13	H34	1.089978
C13	H36	1.090916
C13	H35	1.089936
C14	H39	1.091805
C14	H38	1.090849
C14	H37	1.087505
C17	C18	1.515187
C17	C19	1.464846
C17	H40	1.095601
C18	C20	1.392078
C18	C21	1.385607
C20	H41	1.082166
C20	C22	1.387158
C21	C23	1.388878
C21	H42	1.081765
C22	C24	1.390892
C23	C24	1.380620
C23	H43	1.081540
C24	H44	1.081797
C25	C27	1.389212
C25	C26	1.386892
C26	H45	1.082145
C26	C28	1.387372
C27	C29	1.386020
C27	H46	1.082531
C28	C30	1.386540
C28	H47	1.081950
C29	C30	1.387891
C29	H48	1.081836
C30	H49	1.081454

Total SCF energy

	Value	Units
Total Energy	-11427.11384653	Eh
Nuclear Repulsion	5610.93111882	Eh
Electronic Energy	-17038.04496534	Eh
One Electron Energy	-27052.25516020	Eh
Two Electron Energy	10014.21019486	Eh
Potential Energy	-22834.83338266	Eh
Kinetic Energy	11407.71953614	Eh
Virial Ratio	2.00170010
Dispersion correction	-0.032064302	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-142.02723	141.93691	-0.09032
y	98.45652	-96.70559	1.75093
z	-33.29252	32.41016	-0.88235
μ [Debye]			4.98895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11384653	Eh
Final Single Point Energy	-11427.14591083
Nuclear Repulsion	5610.93111882	Eh
Dispersion correction	-0.032064302	Eh

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