Tralomethrin_CONF81_water

Title:	Tralomethrin_CONF81_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443532
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_CONF81_water
Br	3.547345	-2.101438	-1.328441
Br	3.526267	0.594484	0.812101
Br	1.341078	-0.836772	2.558155
Br	4.095729	-2.239421	2.053557
O	-2.380370	-0.616203	0.715514
O	-1.183980	0.914226	-0.396064
O	-5.202194	2.738530	-2.955588
N	-4.646529	-0.439664	3.110155
C	0.097906	-1.691086	-1.646971
C	1.017627	-1.058515	-0.652869
C	-0.408764	-1.347014	-0.254573
C	2.136738	-1.810493	0.004958
C	0.178303	-3.167888	-1.951115
C	-0.303976	-0.867090	-2.844569
C	-1.322956	-0.219372	-0.010688
C	2.741436	-1.119562	1.238639
C	-3.402413	0.351620	0.952744
C	-4.347614	0.447324	-0.219941
C	-4.093576	-0.107515	2.158050
C	-4.337464	1.594267	-1.002652
C	-5.176449	-0.622713	-0.535920
C	-5.182708	1.672115	-2.102805
C	-6.007561	-0.532011	-1.641081
C	-6.020177	0.612030	-2.423304
C	-4.844719	3.994436	-2.525764
C	-4.010322	4.731183	-3.352911
C	-5.346308	4.539547	-1.350736
C	-3.674608	6.030456	-2.998714
C	-4.989662	5.833968	-1.001754
C	-4.155949	6.584419	-1.820788
H	1.233215	-0.014745	-0.858557
H	-0.579550	-2.211826	0.376289
H	1.806054	-2.806511	0.313280
H	0.905236	-3.360044	-2.740628
H	0.447644	-3.774031	-1.086432
H	-0.791802	-3.521643	-2.302889
H	0.394448	-1.055633	-3.661133
H	-1.300155	-1.148009	-3.189747
H	-0.298329	0.203327	-2.653577
H	-2.973159	1.331182	1.183831
H	-3.672857	2.410234	-0.749728
H	-5.183118	-1.518695	0.072532
H	-6.661027	-1.355792	-1.894232
H	-6.673714	0.683489	-3.283256
H	-3.632712	4.293378	-4.268145
H	-6.007975	3.967837	-0.712308
H	-3.027518	6.606724	-3.646789
H	-5.374812	6.259105	-0.084383
H	-3.886652	7.594804	-1.543888

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	1.962757
Br2	C16	1.932834
Br3	C16	1.944761
Br4	C16	1.937082
O5	C15	1.342747
O5	C17	1.427421
O6	C15	1.205352
O7	C25	1.374713
O7	C22	1.365599
N8	C19	1.150036
C9	C13	1.509938
C9	C11	1.521142
C9	C14	1.508217
C9	C10	1.494748
C10	H31	1.085468
C10	C11	1.508795
C10	C12	1.500206
C11	H32	1.083999
C11	C15	1.472007
C12	C16	1.537860
C12	H33	1.093831
C13	H35	1.089785
C13	H34	1.090269
C13	H36	1.090867
C14	H37	1.090927
C14	H39	1.087337
C14	H38	1.091071
C17	C18	1.509223
C17	C19	1.463309
C17	H40	1.094167
C18	C21	1.389888
C18	C20	1.388603
C20	H41	1.082347
C20	C22	1.389545
C21	H42	1.083071
C21	C23	1.385769
C22	C24	1.388472
C23	C24	1.385952
C23	H43	1.081535
C24	H44	1.082467
C25	C26	1.386790
C25	C27	1.389039
C26	C28	1.387901
C26	H45	1.082551
C27	C29	1.387267
C27	H46	1.082703
C28	H47	1.082040
C28	C30	1.387831
C29	C30	1.388910
C29	H48	1.081967
C30	H49	1.081699

Solvation input


CPCM Dielectric	-0.03481823Eh
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	-11427.13011179	Eh
Nuclear Repulsion	5501.28452809	Eh
Electronic Energy	-16928.41463988	Eh
One Electron Energy	-26833.39057385	Eh
Two Electron Energy	9904.97593397	Eh
Potential Energy	-22834.77593121	Eh
Kinetic Energy	11407.64581942	Eh
Virial Ratio	2.00170800
Dispersion correction	-0.029014123	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-158.48828	158.19318	-0.29510
y	53.68824	-54.07038	-0.38214
z	-66.59993	65.07432	-1.52561
μ [Debye]			4.06736

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.13011179	Eh
Final Single Point Energy	-11427.15912591
CPCM Dielectric	-0.03481823	Eh
Nuclear Repulsion	5501.28452809	Eh
Dispersion correction	-0.029014123	Eh

Report data

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