Tralomethrin_CONF115_octanol

Title:	Tralomethrin_CONF115_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403549
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_CONF115_octanol
Br	4.014675	-2.560908	1.345124
Br	1.854313	-3.899489	-0.993571
Br	1.060746	-0.993022	-1.889220
Br	4.045028	-1.891358	-2.029023
O	-1.466001	0.680057	0.615993
O	-1.571355	-1.406417	1.398352
O	-5.600085	4.592036	0.994760
N	-3.470582	-1.070678	-1.496311
C	1.292430	-0.700985	2.555569
C	1.404791	-1.490377	1.291997
C	0.532047	-0.256602	1.318412
C	2.635667	-1.501024	0.435249
C	2.398754	0.229834	2.992518
C	0.575551	-1.344698	3.715822
C	-0.919887	-0.426429	1.144110
C	2.420592	-2.051969	-0.985683
C	-2.865359	0.661232	0.370773
C	-3.276807	2.040314	-0.076799
C	-3.186429	-0.326088	-0.669301
C	-4.221927	2.732653	0.663375
C	-2.710882	2.613420	-1.210741
C	-4.619535	4.000645	0.257800
C	-3.114278	3.879842	-1.600236
C	-4.070635	4.580302	-0.877817
C	-5.620851	5.948294	1.181643
C	-6.861624	6.567705	1.138802
C	-4.472580	6.675198	1.471755
C	-6.953340	7.928858	1.391452
C	-4.578697	8.038002	1.710253
C	-5.814291	8.670696	1.671648
H	0.862472	-2.430619	1.315292
H	0.935013	0.634790	0.851396
H	3.048718	-0.493427	0.336837
H	3.141156	-0.303694	3.587101
H	2.914510	0.711372	2.161750
H	1.985750	1.023849	3.616867
H	1.299189	-1.866990	4.343945
H	0.085758	-0.590621	4.334248
H	-0.173940	-2.071065	3.409805
H	-3.417075	0.378064	1.272370
H	-4.659646	2.291366	1.550851
H	-1.971303	2.078555	-1.793988
H	-2.688325	4.330597	-2.486796
H	-4.384518	5.561569	-1.210391
H	-7.747467	5.985612	0.917409
H	-3.504939	6.191198	1.518919
H	-7.922477	8.409949	1.362448
H	-3.685009	8.605657	1.935591
H	-5.888667	9.733107	1.862766

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	1.962878
Br2	C16	1.932373
Br3	C16	1.946003
Br4	C16	1.937304
O5	C15	1.342185
O5	C17	1.420806
O6	C15	1.203921
O7	C22	1.361738
O7	C25	1.369231
N8	C19	1.148522
C9	C11	1.518623
C9	C13	1.510398
C9	C14	1.508134
C9	C10	1.494115
C10	H31	1.085683
C10	C12	1.499729
C10	C11	1.511483
C11	C15	1.472187
C11	H32	1.084004
C12	C16	1.539105
C12	H33	1.093411
C13	H35	1.089981
C13	H34	1.090569
C13	H36	1.091258
C14	H37	1.091320
C14	H39	1.087654
C14	H38	1.091320
C17	H40	1.094281
C17	C19	1.469572
C17	C18	1.507142
C18	C21	1.390880
C18	C20	1.385800
C20	C22	1.389384
C20	H41	1.083488
C21	C23	1.385012
C21	H42	1.083160
C22	C24	1.388135
C23	H43	1.081945
C23	C24	1.388219
C24	H44	1.082595
C25	C27	1.389633
C25	C26	1.387452
C26	C28	1.387437
C26	H45	1.082850
C27	C29	1.387579
C27	H46	1.082963
C28	H47	1.082366
C28	C30	1.387900
C29	H48	1.082445
C29	C30	1.388699
C30	H49	1.082024

Solvation input


CPCM Dielectric	-0.03346296Eh
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	-11427.14639398	Eh
Nuclear Repulsion	5416.27776812	Eh
Electronic Energy	-16843.42416210	Eh
One Electron Energy	-26663.68784511	Eh
Two Electron Energy	9820.26368301	Eh
Potential Energy	-22834.81147830	Eh
Kinetic Energy	11407.66508431	Eh
Virial Ratio	2.00170774
Dispersion correction	-0.028407252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-130.89366	131.61430	0.72064
y	132.80081	-129.50739	3.29342
z	59.85396	-58.28348	1.57048
μ [Debye]			9.45343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14639398	Eh
Final Single Point Energy	-11427.17480123
CPCM Dielectric	-0.03346296	Eh
Nuclear Repulsion	5416.27776812	Eh
Dispersion correction	-0.028407252	Eh

Report data

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