Allethrin_RR_CONF20_octanol

Title:	Allethrin_RR_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453522
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_RR_CONF20_octanol
O	-0.127748	-0.337031	0.106815
O	0.953154	0.409731	-1.709861
O	-4.263825	-2.456734	0.173468
C	2.779642	1.748810	0.474820
C	3.453109	0.547716	-0.098060
C	2.028836	0.426219	0.426819
C	3.145213	2.226251	1.859797
C	2.404995	2.880231	-0.451743
C	4.560563	-0.166083	0.576055
C	0.930363	0.183410	-0.522885
C	5.172848	-1.255452	0.101927
C	-1.303730	-0.666633	-0.636513
C	6.319750	-1.880615	0.836125
C	4.792191	-1.941809	-1.174995
C	-1.920478	-1.951501	-0.114902
C	-2.371754	0.378532	-0.444777
C	-3.561264	-0.169596	-0.109373
C	-3.390953	-1.632077	0.011029
C	-2.051506	1.806982	-0.678961
C	-4.811042	0.552927	0.070133
C	-5.970928	0.059844	0.516028
C	-7.204552	0.878154	0.675566
H	3.504760	0.550553	-1.182379
H	1.909456	-0.061076	1.387825
H	2.342273	2.840872	2.271370
H	3.319266	1.410755	2.561173
H	4.047217	2.841129	1.830757
H	2.246868	2.562555	-1.479913
H	1.498877	3.385483	-0.110615
H	3.206584	3.621700	-0.461998
H	4.907290	0.240593	1.521193
H	-1.059634	-0.749600	-1.698586
H	6.583310	-1.329080	1.738881
H	6.088155	-2.909542	1.124516
H	7.209695	-1.932204	0.202720
H	3.861287	-1.577310	-1.606326
H	5.576937	-1.827660	-1.928249
H	4.679849	-3.016533	-1.012122
H	-1.534772	-2.195155	0.878839
H	-1.750176	-2.815450	-0.756984
H	-2.916915	2.458114	-0.580721
H	-1.631703	1.947066	-1.677561
H	-1.296673	2.155963	0.030298
H	-4.781201	1.608519	-0.183705
H	-6.055042	-0.984564	0.788878
H	-8.021480	0.474761	0.072007
H	-7.553652	0.859820	1.711057
H	-7.051211	1.918385	0.387478

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	1.429723
O1	C10	1.336780
O2	C10	1.208575
O3	C18	1.211755
C4	C6	1.521598
C4	C7	1.509885
C4	C8	1.509633
C4	C5	1.491434
C5	C6	1.522765
C5	H23	1.085552
C5	C9	1.479998
C6	H24	1.084085
C6	C10	1.472256
C7	H27	1.092030
C7	H26	1.089613
C7	H25	1.091725
C8	H29	1.092107
C8	H30	1.091983
C8	H28	1.087684
C9	H31	1.085767
C9	C11	1.336568
C11	C14	1.498838
C11	C13	1.498419
C12	C16	1.506588
C12	H32	1.092916
C12	C15	1.517676
C13	H35	1.093556
C13	H34	1.093388
C13	H33	1.090240
C14	H37	1.093731
C14	H36	1.088801
C14	H38	1.092785
C15	C18	1.510029
C15	H40	1.089807
C15	H39	1.093461
C16	C19	1.482522
C16	C17	1.351989
C17	C18	1.477279
C17	C20	1.454719
C19	H43	1.092982
C19	H42	1.092273
C19	H41	1.087454
C20	H44	1.086093
C20	C21	1.336895
C21	H45	1.082733
C21	C22	1.488930
C22	H48	1.090224
C22	H47	1.092908
C22	H46	1.092877

Solvation input


CPCM Dielectric	-0.02648716Eh
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	-965.43621115	Eh
Nuclear Repulsion	1765.63867637	Eh
Electronic Energy	-2731.07488753	Eh
One Electron Energy	-4817.63684593	Eh
Two Electron Energy	2086.56195841	Eh
Potential Energy	-1926.42424106	Eh
Kinetic Energy	960.98802991	Eh
Virial Ratio	2.00462876
Dispersion correction	-0.021396467	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.32792	-15.05186	1.27606
y	9.20128	-7.90327	1.29802
z	3.82909	-3.23719	0.59190
μ [Debye]			4.86509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43621115	Eh
Final Single Point Energy	-965.45760762
CPCM Dielectric	-0.02648716	Eh
Nuclear Repulsion	1765.63867637	Eh
Dispersion correction	-0.021396467	Eh

Report data

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