Bioresmethrin_CONF556_octanol

Title:	Bioresmethrin_CONF556_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454598
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
Bioresmethrin_CONF556_octanol
O	-1.775199	2.029433	0.171282
O	-1.881708	0.254044	-1.185481
O	2.306736	1.070573	0.532982
C	-4.598656	-0.179546	0.366864
C	-3.557573	-1.129433	0.877089
C	-3.239238	0.352311	0.787913
C	-4.973692	-0.249945	-1.093403
C	-5.758685	0.213383	1.250636
C	-3.628675	-1.767858	2.205475
C	-2.244734	0.831737	-0.189386
C	-3.319439	-3.035859	2.497885
C	-3.421486	-3.543616	3.905432
C	-2.843965	-4.054651	1.507086
C	-0.789971	2.650028	-0.648995
C	0.580738	2.153390	-0.345820
C	1.790743	2.632204	-0.943804
C	0.959565	1.208582	0.544277
C	2.804384	1.942032	-0.369757
C	4.277261	1.965432	-0.563153
C	4.800332	0.670483	-1.136713
C	5.414916	-0.275127	-0.323156
C	4.650271	0.393525	-2.493570
C	5.875974	-1.473533	-0.853979
C	5.110985	-0.800933	-3.026881
C	5.725290	-1.739825	-2.207168
H	-3.089661	-1.720459	0.097272
H	-3.241555	0.897555	1.725423
H	-5.238472	0.736117	-1.481073
H	-4.184159	-0.657183	-1.721313
H	-5.847825	-0.893102	-1.214060
H	-6.205232	1.145176	0.897928
H	-6.535533	-0.553793	1.227278
H	-5.472960	0.364039	2.290920
H	-3.953238	-1.130765	3.023299
H	-4.144831	-4.360560	3.976726
H	-3.724689	-2.765492	4.606138
H	-2.465469	-3.949884	4.247096
H	-3.430383	-4.973164	1.591129
H	-1.806648	-4.335257	1.710714
H	-2.898343	-3.725919	0.471150
H	-0.862671	3.715356	-0.425425
H	-1.026674	2.527621	-1.708694
H	1.886254	3.394215	-1.701906
H	0.419945	0.575979	1.231886
H	4.775270	2.177532	0.387252
H	4.511093	2.795350	-1.232012
H	5.540612	-0.072256	0.734037
H	4.171073	1.121038	-3.139047
H	6.354542	-2.198768	-0.207975
H	4.992278	-0.999273	-4.084672
H	6.086710	-2.671814	-2.622663

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C14	1.424313
O1	C10	1.336046
O2	C10	1.207362
O3	C17	1.354269
O3	C18	1.349827
C4	C6	1.519267
C4	C7	1.509300
C4	C8	1.510336
C4	C5	1.498822
C5	H26	1.084605
C5	C9	1.475551
C5	C6	1.518175
C6	H27	1.084537
C6	C10	1.474449
C7	H30	1.091933
C7	H29	1.087877
C7	H28	1.092115
C8	H33	1.089278
C8	H31	1.091808
C8	H32	1.092061
C9	C11	1.337519
C9	H34	1.086308
C11	C12	1.499806
C11	C13	1.498564
C12	H36	1.090137
C12	H37	1.093507
C12	H35	1.093484
C13	H39	1.093723
C13	H40	1.088203
C13	H38	1.092985
C14	H41	1.090959
C14	H42	1.092691
C14	C15	1.489096
C15	C17	1.352200
C15	C16	1.432117
C16	H43	1.079121
C16	C18	1.354007
C17	H44	1.078973
C18	C19	1.485704
C19	H46	1.091244
C19	H45	1.093741
C19	C20	1.509790
C20	C22	1.392941
C20	C21	1.390599
C21	C23	1.389433
C21	H47	1.083796
C22	H48	1.084226
C22	C24	1.386870
C23	H49	1.082735
C23	C25	1.387349
C24	C25	1.389539
C24	H50	1.082752
C25	H51	1.082527

Solvation input


CPCM Dielectric	-0.02791946Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1079.75459056	Eh
Nuclear Repulsion	2046.68722622	Eh
Electronic Energy	-3126.44181678	Eh
One Electron Energy	-5532.78258951	Eh
Two Electron Energy	2406.34077272	Eh
Potential Energy	-2154.60219204	Eh
Kinetic Energy	1074.84760147	Eh
Virial Ratio	2.00456529
Dispersion correction	-0.021559638	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.56764	23.21735	-0.35029
y	-14.48108	15.11908	0.63801
z	8.27942	-7.75961	0.51981
μ [Debye]			2.27341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75459056	Eh
Final Single Point Energy	-1079.7761502
CPCM Dielectric	-0.02791946	Eh
Nuclear Repulsion	2046.68722622	Eh
Dispersion correction	-0.021559638	Eh

Report data

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