Tralomethrin_CONF48_water

Title:	Tralomethrin_CONF48_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406344
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_CONF48_water
Br	3.682604	0.540568	0.001568
Br	2.486426	-1.096681	2.780366
Br	1.046862	-3.172288	0.915621
Br	4.146411	-2.774192	0.698273
O	-2.449544	-1.254882	-1.027947
O	-1.891638	-0.323842	0.926845
O	-3.958367	3.283344	-2.416767
N	-5.100552	-2.656228	-2.405177
C	0.374246	0.779289	-1.082696
C	0.918877	-0.083091	0.014403
C	-0.245149	-0.581007	-0.796823
C	2.240573	-0.787417	-0.083386
C	1.083420	0.901591	-2.408833
C	-0.334392	2.048533	-0.676011
C	-1.574241	-0.694017	-0.173802
C	2.471213	-1.852116	1.001839
C	-3.813845	-1.227385	-0.635883
C	-4.377205	0.177005	-0.609166
C	-4.515758	-2.033824	-1.635010
C	-3.928019	1.116545	-1.527331
C	-5.326981	0.517777	0.341796
C	-4.425857	2.408369	-1.474784
C	-5.835092	1.809020	0.363497
C	-5.389828	2.762786	-0.537969
C	-3.716638	4.592349	-2.079273
C	-3.132945	4.950212	-0.870058
C	-4.026184	5.552599	-3.031250
C	-2.874914	6.290161	-0.616975
C	-3.749005	6.886739	-2.769040
C	-3.181543	7.262816	-1.559513
H	0.669673	0.271716	1.009525
H	-0.039902	-1.322465	-1.561364
H	2.346885	-1.281410	-1.053092
H	1.813846	1.710442	-2.382467
H	1.596540	-0.011687	-2.708909
H	0.359420	1.137911	-3.189907
H	0.392054	2.858447	-0.594460
H	-1.068005	2.338919	-1.429915
H	-0.842936	1.970276	0.283053
H	-3.959291	-1.712102	0.335611
H	-3.186462	0.865694	-2.275988
H	-5.663770	-0.215591	1.063149
H	-6.580969	2.080716	1.098082
H	-5.790599	3.767610	-0.504947
H	-2.876907	4.201151	-0.130903
H	-4.474655	5.256470	-3.970970
H	-2.424893	6.571651	0.325956
H	-3.987547	7.634136	-3.514132
H	-2.975274	8.304683	-1.354445

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	1.962196
Br2	C16	1.932375
Br3	C16	1.943981
Br4	C16	1.936147
O5	C15	1.345470
O5	C17	1.419784
O6	C15	1.203825
O7	C25	1.373255
O7	C22	1.368013
N8	C19	1.150012
C9	C14	1.509484
C9	C13	1.508816
C9	C10	1.497981
C9	C11	1.521768
C10	C12	1.500839
C10	C11	1.503650
C10	H31	1.085476
C11	H32	1.084624
C11	C15	1.472213
C12	H33	1.093463
C12	C16	1.537690
C13	H35	1.089685
C13	H34	1.090164
C13	H36	1.090917
C14	H37	1.091025
C14	H39	1.088368
C14	H38	1.091276
C17	C18	1.513407
C17	C19	1.463311
C17	H40	1.095402
C18	C21	1.386553
C18	C20	1.388355
C20	H41	1.083199
C20	C22	1.385429
C21	H42	1.082407
C21	C23	1.387788
C22	C24	1.390134
C23	C24	1.385847
C23	H43	1.081557
C24	H44	1.082303
C25	C26	1.389591
C25	C27	1.387141
C26	C28	1.387838
C26	H45	1.083050
C27	H46	1.082540
C27	C29	1.387628
C28	H47	1.082069
C28	C30	1.388689
C29	H48	1.081973
C29	C30	1.387949
C30	H49	1.081705

Solvation input


CPCM Dielectric	-0.03720439Eh
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	-11427.12924999	Eh
Nuclear Repulsion	5558.77347585	Eh
Electronic Energy	-16985.90272585	Eh
One Electron Energy	-26947.97638275	Eh
Two Electron Energy	9962.07365690	Eh
Potential Energy	-22834.78797078	Eh
Kinetic Energy	11407.65872078	Eh
Virial Ratio	2.00170679
Dispersion correction	-0.031454486	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-139.32863	139.47766	0.14903
y	102.22078	-100.44960	1.77118
z	-59.97291	60.12363	0.15073
μ [Debye]			4.53409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12924999	Eh
Final Single Point Energy	-11427.16070448
CPCM Dielectric	-0.03720439	Eh
Nuclear Repulsion	5558.77347585	Eh
Dispersion correction	-0.031454486	Eh

Report data

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