Allethrin_RS_CONF5_octanol

Title:	Allethrin_RS_CONF5_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453758
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C19H26O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
Allethrin_RS_CONF5_octanol
O	0.322176	1.191905	0.332322
O	0.904125	1.735770	2.420740
O	-3.840711	1.240335	-1.660550
C	3.251613	1.462037	-0.421488
C	3.019577	0.030110	-0.076263
C	2.605691	1.128404	0.912238
C	2.492315	2.142368	-1.534526
C	4.671207	1.970970	-0.307373
C	2.040695	-0.832154	-0.779727
C	1.209770	1.387800	1.302329
C	1.702723	-2.065026	-0.391903
C	-1.071571	1.374755	0.589193
C	2.232493	-2.717924	0.849170
C	0.741402	-2.895412	-1.184308
C	-1.758894	1.954634	-0.638585
C	-1.749945	0.046904	0.823938
C	-2.829008	-0.102347	0.038430
C	-2.946141	1.049369	-0.864094
C	-1.248517	-0.893660	1.853739
C	-3.791542	-1.247330	0.002334
C	-3.273666	-2.369402	-0.847245
C	-3.072079	-3.608632	-0.415951
H	3.902088	-0.497332	0.274084
H	3.263249	1.235743	1.767176
H	2.374811	3.206903	-1.322689
H	3.061561	2.057176	-2.462678
H	1.504028	1.734696	-1.725803
H	4.688515	3.046138	-0.117299
H	5.218223	1.482624	0.500378
H	5.218994	1.789699	-1.234582
H	1.599163	-0.446312	-1.692761
H	-1.208468	2.017799	1.461292
H	2.694115	-2.016589	1.542768
H	2.977814	-3.479436	0.601629
H	1.433522	-3.235698	1.384854
H	0.423867	-2.400110	-2.102305
H	-0.154463	-3.118138	-0.597355
H	1.180144	-3.860022	-1.454569
H	-1.108627	1.910803	-1.515973
H	-2.068717	2.992508	-0.513737
H	-1.886717	-1.768654	1.958423
H	-0.242911	-1.242524	1.605538
H	-1.176516	-0.401268	2.826034
H	-4.743199	-0.893161	-0.405253
H	-3.996218	-1.608180	1.012218
H	-3.050395	-2.121189	-1.881072
H	-2.697148	-4.381530	-1.074985
H	-3.284453	-3.901234	0.606308

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	C12	1.428967
O1	C10	1.329327
O2	C10	1.210514
O3	C18	1.212875
C4	C8	1.512376
C4	C7	1.509383
C4	C5	1.491119
C4	C6	1.518997
C5	H23	1.086169
C5	C9	1.482083
C5	C6	1.534498
C6	H24	1.083893
C6	C10	1.472431
C7	H26	1.092138
C7	H25	1.091749
C7	H27	1.086045
C8	H28	1.091977
C8	H29	1.090949
C8	H30	1.092083
C9	C11	1.335891
C9	H31	1.085106
C11	C14	1.497192
C11	C13	1.499064
C12	H32	1.092155
C12	C16	1.509465
C12	C15	1.521878
C13	H35	1.092429
C13	H33	1.089056
C13	H34	1.093929
C14	H38	1.093622
C14	H36	1.090354
C14	H37	1.093935
C15	H40	1.090303
C15	H39	1.092968
C15	C18	1.509939
C16	C17	1.343010
C16	C19	1.482087
C17	C18	1.467896
C17	C20	1.496249
C19	H41	1.088059
C19	H42	1.092956
C19	H43	1.092242
C20	H44	1.094173
C20	H45	1.091774
C20	C21	1.499675
C21	H46	1.086397
C21	C22	1.327533
C22	H47	1.082714
C22	H48	1.084312

Solvation input


CPCM Dielectric	-0.02881786Eh
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	-965.42288466	Eh
Nuclear Repulsion	1904.57892460	Eh
Electronic Energy	-2870.00180926	Eh
One Electron Energy	-5095.01506739	Eh
Two Electron Energy	2225.01325813	Eh
Potential Energy	-1926.41764233	Eh
Kinetic Energy	960.99475768	Eh
Virial Ratio	2.00460786
Dispersion correction	-0.027441095	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.10823	-11.51980	1.58843
y	-13.17162	12.22309	-0.94853
z	-2.53178	2.81467	0.28289
μ [Debye]			4.75719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42288466	Eh
Final Single Point Energy	-965.45032575
CPCM Dielectric	-0.02881786	Eh
Nuclear Repulsion	1904.5789246	Eh
Dispersion correction	-0.027441095	Eh

Report data

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