Bioresmethrin_CONF128_octanol

Title:	Bioresmethrin_CONF128_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/454458
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_CONF128_octanol
O	-1.698830	1.708349	0.107687
O	-2.391348	0.223810	-1.413522
O	2.011039	-0.244192	-1.398867
C	-4.951046	0.138257	0.404407
C	-4.082456	-1.033695	0.703347
C	-3.477202	0.359335	0.715159
C	-5.481933	0.320624	-0.996694
C	-5.904579	0.636238	1.464138
C	-4.192189	-1.814650	1.962496
C	-2.495389	0.728840	-0.319449
C	-3.181385	-2.456015	2.554958
C	-3.390171	-3.255839	3.804313
C	-1.776156	-2.437679	2.038104
C	-0.667398	2.169809	-0.778132
C	0.515198	1.269002	-0.776336
C	1.523553	1.160804	0.237429
C	0.868324	0.384115	-1.737261
C	2.406484	0.229934	-0.193700
C	3.683133	-0.297546	0.355317
C	4.862245	0.092304	-0.503958
C	5.260370	-0.710924	-1.568735
C	5.541919	1.285041	-0.273063
C	6.313361	-0.328458	-2.388762
C	6.597867	1.667975	-1.088512
C	6.985305	0.862774	-2.151346
H	-3.799841	-1.612778	-0.172910
H	-3.279972	0.785772	1.692306
H	-4.847439	-0.127288	-1.757988
H	-6.465101	-0.147915	-1.076984
H	-5.604587	1.378351	-1.238834
H	-6.841881	0.076260	1.434742
H	-5.497940	0.550833	2.472015
H	-6.146274	1.687615	1.296121
H	-5.180597	-1.887955	2.408162
H	-2.761420	-2.884779	4.618151
H	-3.110702	-4.301891	3.652391
H	-4.426547	-3.231180	4.141518
H	-1.093476	-2.033698	2.790674
H	-1.655360	-1.849520	1.129745
H	-1.430110	-3.452809	1.825623
H	-0.400130	3.152917	-0.392508
H	-1.059373	2.304069	-1.787151
H	1.583923	1.719816	1.158593
H	0.423677	0.111213	-2.681812
H	3.630930	-1.386316	0.445529
H	3.802642	0.097849	1.364856
H	4.746947	-1.646511	-1.757562
H	5.243457	1.920688	0.552879
H	6.610163	-0.963844	-3.213723
H	7.119538	2.596447	-0.892948
H	7.806946	1.161368	-2.789844

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	C10	1.332813
O1	C14	1.435783
O2	C10	1.209494
O3	C17	1.347248
O3	C18	1.354105
C4	C6	1.522386
C4	C7	1.509365
C4	C8	1.510046
C4	C5	1.489055
C5	H26	1.087674
C5	C9	1.485728
C5	C6	1.518883
C6	H27	1.084234
C6	C10	1.473399
C7	H28	1.087555
C7	H30	1.091999
C7	H29	1.092060
C8	H32	1.090168
C8	H33	1.091806
C8	H31	1.092234
C9	H34	1.086712
C9	C11	1.335696
C11	C12	1.498065
C11	C13	1.497379
C12	H37	1.090133
C12	H35	1.093319
C12	H36	1.093347
C13	H40	1.093337
C13	H39	1.088870
C13	H38	1.093441
C14	C15	1.486603
C14	H42	1.090775
C14	H41	1.089330
C15	C17	1.353181
C15	C16	1.433948
C16	H43	1.079204
C16	C18	1.353499
C17	H44	1.079057
C18	C19	1.486434
C19	C20	1.510179
C19	H45	1.093747
C19	H46	1.090774
C20	C21	1.391916
C20	C22	1.392081
C21	C23	1.388350
C21	H47	1.083781
C22	H48	1.084116
C22	C24	1.388028
C23	H49	1.082759
C23	C25	1.388131
C24	C25	1.388551
C24	H50	1.082796
C25	H51	1.082558

Solvation input


CPCM Dielectric	-0.02457369Eh
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	-1079.75386887	Eh
Nuclear Repulsion	2065.59003738	Eh
Electronic Energy	-3145.34390625	Eh
One Electron Energy	-5570.57162344	Eh
Two Electron Energy	2425.22771719	Eh
Potential Energy	-2154.61639516	Eh
Kinetic Energy	1074.86252629	Eh
Virial Ratio	2.00455067
Dispersion correction	-0.022667572	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.51467	21.60247	0.08780
y	-7.94060	8.33771	0.39711
z	13.25646	-12.09154	1.16492
μ [Debye]			3.13626

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1079.75386887	Eh
Final Single Point Energy	-1079.77653644
CPCM Dielectric	-0.02457369	Eh
Nuclear Repulsion	2065.59003738	Eh
Dispersion correction	-0.022667572	Eh

Report data

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