Tralomethrin_CONF89_octanol

Title:	Tralomethrin_CONF89_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443593
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_CONF89_octanol
Br	3.749602	-1.190425	-1.360659
Br	3.237169	0.607676	1.569810
Br	1.094199	-1.516664	2.432916
Br	4.024138	-2.430126	1.818840
O	-2.489874	-0.758576	0.260299
O	-1.246526	1.079903	-0.040036
O	-5.110712	2.968003	-2.993748
N	-4.826172	-1.285668	2.539858
C	0.310914	-0.929671	-1.924266
C	1.081266	-0.609645	-0.682066
C	-0.347540	-1.073839	-0.561188
C	2.204990	-1.467330	-0.180007
C	0.532085	-2.224421	-2.667914
C	-0.041833	0.218881	-2.836468
C	-1.365908	-0.116389	-0.094175
C	2.626372	-1.202587	1.276650
C	-3.607675	0.040510	0.648758
C	-4.500351	0.312513	-0.536488
C	-4.286881	-0.717417	1.700315
C	-4.390761	1.544395	-1.172043
C	-5.364407	-0.660970	-1.019703
C	-5.167069	1.803584	-2.294547
C	-6.131620	-0.387167	-2.142857
C	-6.041733	0.837878	-2.780627
C	-4.478097	4.063318	-2.458343
C	-4.986707	4.693655	-1.330953
C	-3.354236	4.550734	-3.105378
C	-4.350010	5.826414	-0.846618
C	-2.734129	5.693816	-2.618255
C	-3.225102	6.330414	-1.487371
H	1.225064	0.454417	-0.523455
H	-0.519204	-2.101196	-0.260537
H	1.958465	-2.529587	-0.260438
H	1.354542	-2.130832	-3.378228
H	0.744277	-3.069801	-2.013606
H	-0.364503	-2.477693	-3.236188
H	-0.133026	1.170784	-2.317681
H	0.738077	0.334270	-3.591270
H	-0.980653	0.026116	-3.358710
H	-3.277591	0.981793	1.097407
H	-3.702481	2.284819	-0.785849
H	-5.451147	-1.622635	-0.529143
H	-6.814644	-1.135182	-2.523258
H	-6.646092	1.050486	-3.653608
H	-5.869261	4.305942	-0.836937
H	-2.974199	4.045920	-3.984851
H	-4.740091	6.319844	0.034144
H	-1.860337	6.082530	-3.125056
H	-2.735877	7.217743	-1.107578

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	1.963783
Br2	C16	1.932891
Br3	C16	1.945032
Br4	C16	1.937672
O5	C15	1.342146
O5	C17	1.427907
O6	C15	1.203452
O7	C22	1.359386
O7	C25	1.373527
N8	C19	1.148293
C9	C10	1.496302
C9	C14	1.508547
C9	C13	1.509406
C9	C11	1.520634
C10	H31	1.085386
C10	C11	1.507174
C10	C12	1.500147
C11	H32	1.084123
C11	C15	1.473732
C12	C16	1.539318
C12	H33	1.093450
C13	H35	1.089868
C13	H36	1.091308
C13	H34	1.090752
C14	H37	1.087923
C14	H38	1.091467
C14	H39	1.091457
C17	C18	1.508530
C17	C19	1.463402
C17	H40	1.093734
C18	C20	1.390494
C18	C21	1.388437
C20	C22	1.389190
C20	H41	1.082175
C21	C23	1.387465
C21	H42	1.083039
C22	C24	1.390647
C23	C24	1.384040
C23	H43	1.082013
C24	H44	1.082842
C25	C26	1.388170
C25	C27	1.385385
C26	C28	1.386761
C26	H45	1.083178
C27	C29	1.388689
C27	H46	1.082930
C28	H47	1.082302
C28	C30	1.389244
C29	H48	1.082339
C29	C30	1.387519
C30	H49	1.082098

Solvation input


CPCM Dielectric	-0.02894275Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14572478	Eh
Nuclear Repulsion	5530.37890797	Eh
Electronic Energy	-16957.52463275	Eh
One Electron Energy	-26891.58616258	Eh
Two Electron Energy	9934.06152983	Eh
Potential Energy	-22834.81081351	Eh
Kinetic Energy	11407.66508873	Eh
Virial Ratio	2.00170768
Dispersion correction	-0.029308259	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-149.38367	149.32694	-0.05674
y	60.42802	-60.21351	0.21451
z	-74.04427	72.17410	-1.87017
μ [Debye]			4.78692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14572478	Eh
Final Single Point Energy	-11427.17503304
CPCM Dielectric	-0.02894275	Eh
Nuclear Repulsion	5530.37890797	Eh
Dispersion correction	-0.029308259	Eh

Report data

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