Allethrin_CONF58_octanol

Title:	Allethrin_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453371
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_CONF58_octanol
O	0.426753	0.499933	-0.069051
O	-0.754512	0.266093	1.822167
O	4.595811	2.373366	-0.710650
C	-2.519726	-1.559508	-0.037066
C	-3.184418	-0.227189	0.133859
C	-1.730285	-0.286977	-0.293570
C	-2.263750	-2.388861	1.196858
C	-2.820153	-2.393892	-1.258185
C	-4.193374	0.298265	-0.806125
C	-0.672108	0.176770	0.620579
C	-5.369904	0.817055	-0.442579
C	1.579591	0.996212	0.615454
C	-6.331748	1.348264	-1.460400
C	-5.809366	0.912101	0.995370
C	2.239550	2.101333	-0.196676
C	2.630535	-0.079133	0.733511
C	3.823255	0.340130	0.282445
C	3.693391	1.694443	-0.268876
C	2.302574	-1.402082	1.316168
C	5.116924	-0.399584	0.284389
C	5.297452	-1.363301	-0.852890
C	4.414195	-1.647190	-1.801719
H	-3.327918	0.057794	1.171501
H	-1.533594	-0.082478	-1.340330
H	-1.362428	-2.995760	1.086567
H	-2.159794	-1.792901	2.100482
H	-3.099869	-3.073079	1.354335
H	-2.921846	-1.798765	-2.164978
H	-2.019824	-3.116500	-1.430654
H	-3.747041	-2.955047	-1.122805
H	-3.946925	0.260855	-1.863175
H	1.298656	1.346186	1.611624
H	-5.958258	1.240889	-2.478996
H	-7.295001	0.834648	-1.397643
H	-6.538436	2.408276	-1.287739
H	-5.158701	1.566433	1.580000
H	-6.819323	1.314369	1.074538
H	-5.810220	-0.060898	1.489915
H	2.124879	3.092498	0.242583
H	1.832338	2.142332	-1.210045
H	3.188971	-2.016062	1.465664
H	1.627356	-1.953891	0.656814
H	1.789437	-1.293268	2.273639
H	5.944321	0.316330	0.266648
H	5.235956	-0.949132	1.223302
H	6.259696	-1.866933	-0.864322
H	4.647319	-2.367986	-2.575277
H	3.436343	-1.182806	-1.851293

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	1.429642
O1	C10	1.336981
O2	C10	1.207718
O3	C18	1.212626
C4	C7	1.508615
C4	C5	1.498701
C4	C8	1.509167
C4	C6	1.519324
C5	C6	1.516830
C5	C9	1.475691
C5	H23	1.085591
C6	H24	1.084534
C6	C10	1.473251
C7	H26	1.087433
C7	H25	1.092187
C7	H27	1.091810
C8	H29	1.091986
C8	H28	1.089399
C8	H30	1.091945
C9	C11	1.336238
C9	H31	1.086044
C11	C14	1.506605
C11	C13	1.497760
C12	C16	1.508240
C12	H32	1.092594
C12	C15	1.521970
C13	H33	1.090212
C13	H35	1.093690
C13	H34	1.093433
C14	H38	1.091468
C14	H37	1.090000
C14	H36	1.092386
C15	H39	1.090186
C15	C18	1.511432
C15	H40	1.092895
C16	C17	1.342320
C16	C19	1.482310
C17	C18	1.467986
C17	C20	1.490221
C19	H41	1.088586
C19	H43	1.091742
C19	H42	1.093234
C20	H45	1.094408
C20	C21	1.501581
C20	H44	1.094273
C21	H46	1.086135
C21	C22	1.327031
C22	H47	1.082721
C22	H48	1.083653

Solvation input


CPCM Dielectric	-0.02887758Eh
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	-965.42867096	Eh
Nuclear Repulsion	1787.01326925	Eh
Electronic Energy	-2752.44194021	Eh
One Electron Energy	-4860.12793401	Eh
Two Electron Energy	2107.68599380	Eh
Potential Energy	-1926.41583233	Eh
Kinetic Energy	960.98716137	Eh
Virial Ratio	2.00462182
Dispersion correction	-0.022720680	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.59941	21.12180	-1.47761
y	-12.11233	10.65535	-1.45697
z	-1.83391	1.99009	0.15617
μ [Debye]			5.28944

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42867096	Eh
Final Single Point Energy	-965.45139164
CPCM Dielectric	-0.02887758	Eh
Nuclear Repulsion	1787.01326925	Eh
Dispersion correction	-0.022720680	Eh

Report data

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