Tralomethrin_CONF52_water

Title:	Tralomethrin_CONF52_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407589
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_CONF52_water
Br	3.522253	-1.173432	-1.572194
Br	3.229664	0.909287	1.147259
Br	1.181783	-1.081637	2.440738
Br	4.054985	-2.071056	1.708173
O	-2.551747	-1.013161	0.575208
O	-1.569211	0.928741	0.047974
O	-5.507525	3.045672	-2.111565
N	-5.029817	-1.953764	2.543934
C	0.040975	-1.013228	-1.875083
C	0.884767	-0.582901	-0.717683
C	-0.487580	-1.148558	-0.455670
C	2.084436	-1.352592	-0.248360
C	0.298139	-2.316687	-2.591081
C	-0.480116	0.068739	-2.789884
C	-1.551028	-0.276156	0.066053
C	2.609425	-0.919311	1.130521
C	-3.731480	-0.317191	0.975334
C	-4.561676	0.055593	-0.227803
C	-4.443749	-1.245520	1.853049
C	-4.685721	1.392824	-0.568081
C	-5.128437	-0.933856	-1.024923
C	-5.358519	1.738324	-1.732871
C	-5.823572	-0.570500	-2.166585
C	-5.932056	0.763807	-2.533922
C	-4.439738	3.902847	-1.987335
C	-3.135600	3.506043	-2.260615
C	-4.722955	5.210483	-1.621826
C	-2.111430	4.435787	-2.152683
C	-3.689067	6.131788	-1.531172
C	-2.380006	5.748885	-1.789043
H	0.967707	0.494678	-0.616084
H	-0.532412	-2.172751	-0.102598
H	1.861270	-2.421434	-0.190365
H	1.040661	-2.186781	-3.378686
H	0.639420	-3.112392	-1.929475
H	-0.623410	-2.661924	-3.062106
H	0.204646	0.188605	-3.630649
H	-1.456348	-0.203067	-3.194364
H	-0.569453	1.038803	-2.305147
H	-3.488216	0.569380	1.568977
H	-4.249777	2.154893	0.065807
H	-5.032477	-1.980209	-0.762462
H	-6.272761	-1.332230	-2.789257
H	-6.458631	1.045622	-3.436664
H	-2.910602	2.488827	-2.557008
H	-5.743896	5.504260	-1.413465
H	-1.095665	4.125991	-2.361394
H	-3.911912	7.152067	-1.247942
H	-1.575723	6.467743	-1.708901

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	1.962639
Br2	C16	1.930996
Br3	C16	1.944526
Br4	C16	1.936451
O5	C17	1.426971
O5	C15	1.343076
O6	C15	1.205170
O7	C22	1.369223
O7	C25	1.374900
N8	C19	1.149960
C9	C11	1.520664
C9	C13	1.509236
C9	C14	1.509652
C9	C10	1.495574
C10	H31	1.085531
C10	C11	1.507301
C10	C12	1.500631
C11	H32	1.084270
C11	C15	1.471123
C12	C16	1.537745
C12	H33	1.093430
C13	H35	1.089652
C13	H36	1.091011
C13	H34	1.090200
C14	H39	1.088106
C14	H37	1.090941
C14	H38	1.091106
C17	C18	1.508553
C17	H40	1.094348
C17	C19	1.462705
C18	C20	1.385411
C18	C21	1.391268
C20	C22	1.388799
C20	H41	1.082871
C21	C23	1.385147
C21	H42	1.083028
C22	C24	1.385753
C23	C24	1.388193
C23	H43	1.081538
C24	H44	1.082425
C25	C26	1.390292
C25	C27	1.386983
C26	C28	1.387443
C26	H45	1.083144
C27	H46	1.082608
C27	C29	1.387784
C28	H47	1.082272
C28	C30	1.388738
C29	H48	1.082057
C29	C30	1.388075
C30	H49	1.081689

Solvation input


CPCM Dielectric	-0.03613165Eh
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	-11427.12967676	Eh
Nuclear Repulsion	5604.71391365	Eh
Electronic Energy	-17031.84359041	Eh
One Electron Energy	-27039.78413784	Eh
Two Electron Energy	10007.94054743	Eh
Potential Energy	-22834.78983872	Eh
Kinetic Energy	11407.66016196	Eh
Virial Ratio	2.00170671
Dispersion correction	-0.031106449	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-147.91205	148.23175	0.31970
y	46.84670	-46.98567	-0.13897
z	-66.03425	64.19333	-1.84092
μ [Debye]			4.76241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12967676	Eh
Final Single Point Energy	-11427.16078321
CPCM Dielectric	-0.03613165	Eh
Nuclear Repulsion	5604.71391365	Eh
Dispersion correction	-0.031106449	Eh

Report data

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