Tralomethrin_CONF43_water

Title:	Tralomethrin_CONF43_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464766
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_CONF43_water
Br	3.733569	-0.602370	-1.308514
Br	3.031425	0.184670	1.974399
Br	0.862541	-2.077951	2.039013
Br	3.824908	-2.789300	1.331669
O	-2.511650	-0.788805	0.201600
O	-1.428773	1.172150	0.238780
O	-5.488738	3.411513	-1.892121
N	-4.624233	-2.078653	2.380223
C	0.328966	-0.187433	-1.977007
C	1.019559	-0.256761	-0.653861
C	-0.407147	-0.743264	-0.768627
C	2.124793	-1.231663	-0.374689
C	0.625925	-1.197746	-3.059989
C	0.009118	1.180258	-2.527935
C	-1.464089	0.007163	-0.069148
C	2.449805	-1.442968	1.112940
C	-3.640442	-0.200859	0.853793
C	-4.634586	0.294623	-0.165166
C	-4.191121	-1.258749	1.700295
C	-4.618751	1.641463	-0.502677
C	-5.496340	-0.584836	-0.809777
C	-5.449279	2.097685	-1.517352
C	-6.347288	-0.105737	-1.793412
C	-6.319914	1.230406	-2.161826
C	-4.338589	4.164312	-1.904967
C	-3.118161	3.655593	-2.334768
C	-4.459868	5.493117	-1.525396
C	-2.013311	4.494450	-2.371739
C	-3.348302	6.322097	-1.579524
C	-2.120352	5.827068	-1.996024
H	1.134230	0.706745	-0.167202
H	-0.559577	-1.815813	-0.800145
H	1.894261	-2.213794	-0.795208
H	-0.233878	-1.280527	-3.726256
H	1.478562	-0.880551	-3.660850
H	0.832729	-2.197070	-2.678244
H	-0.897870	1.150273	-3.134085
H	-0.117255	1.936947	-1.757867
H	0.827026	1.504690	-3.173063
H	-3.332571	0.613199	1.515956
H	-3.960553	2.322500	0.021267
H	-5.514927	-1.635423	-0.548477
H	-7.029787	-0.781369	-2.290888
H	-6.973094	1.600455	-2.941648
H	-3.019008	2.622462	-2.643938
H	-5.417923	5.875576	-1.197055
H	-1.062718	4.098586	-2.705537
H	-3.445969	7.359310	-1.287187
H	-1.254456	6.474396	-2.030535

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	1.963721
Br2	C16	1.931217
Br3	C16	1.944279
Br4	C16	1.936843
O5	C17	1.430108
O5	C15	1.343225
O6	C15	1.205513
O7	C25	1.374669
O7	C22	1.366804
N8	C19	1.149839
C9	C10	1.494135
C9	C14	1.508775
C9	C13	1.510552
C9	C11	1.520195
C10	H31	1.085509
C10	C12	1.499971
C10	C11	1.511736
C11	H32	1.083785
C11	C15	1.472935
C12	H33	1.092960
C12	C16	1.537310
C13	H36	1.089562
C13	H34	1.090883
C13	H35	1.090246
C14	H37	1.091304
C14	H39	1.091064
C14	H38	1.086993
C17	C18	1.507349
C17	H40	1.093588
C17	C19	1.462513
C18	C20	1.388576
C18	C21	1.389817
C20	C22	1.388337
C20	H41	1.082383
C21	H42	1.082754
C21	C23	1.386069
C22	C24	1.387633
C23	C24	1.386274
C23	H43	1.081557
C24	H44	1.082452
C25	C26	1.390312
C25	C27	1.387265
C26	C28	1.387711
C26	H45	1.082948
C27	C29	1.387702
C27	H46	1.082567
C28	H47	1.082477
C28	C30	1.388701
C29	H48	1.082040
C29	C30	1.387944
C30	H49	1.081666

Solvation input


CPCM Dielectric	-0.03464769Eh
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	-11427.12974937	Eh
Nuclear Repulsion	5594.54183966	Eh
Electronic Energy	-17021.67158903	Eh
One Electron Energy	-27019.39777857	Eh
Two Electron Energy	9997.72618954	Eh
Potential Energy	-22834.77552933	Eh
Kinetic Energy	11407.64577997	Eh
Virial Ratio	2.00170797
Dispersion correction	-0.031105740	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-140.97593	141.11190	0.13597
y	72.58758	-72.19137	0.39620
z	-69.24280	67.03208	-2.21072
μ [Debye]			5.71918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.12974937	Eh
Final Single Point Energy	-11427.16085511
CPCM Dielectric	-0.03464769	Eh
Nuclear Repulsion	5594.54183966	Eh
Dispersion correction	-0.031105740	Eh

Report data

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