Allethrin_CONF59_water

Title:	Allethrin_CONF59_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453452
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_CONF59_water
O	0.358049	0.560685	-0.127831
O	-0.827912	0.397148	1.767672
O	4.646991	1.958865	-0.922692
C	-2.560585	-1.494960	-0.075431
C	-3.255443	-0.185141	0.138948
C	-1.814044	-0.195175	-0.330750
C	-2.229777	-2.341628	1.128590
C	-2.879551	-2.317244	-1.300069
C	-4.296565	0.335049	-0.767747
C	-0.745914	0.273661	0.566439
C	-5.460067	0.858144	-0.370113
C	1.528905	1.026007	0.552204
C	-6.452634	1.379580	-1.362693
C	-5.858786	0.956758	1.078603
C	2.292886	1.990064	-0.343190
C	2.484770	-0.115513	0.807061
C	3.705995	0.143475	0.312271
C	3.691101	1.430873	-0.389127
C	2.049801	-1.318490	1.555260
C	4.939367	-0.698623	0.360871
C	5.097714	-1.468057	-0.917622
C	6.048144	-1.248347	-1.816982
H	-3.380500	0.077685	1.184634
H	-1.652084	0.029384	-1.379099
H	-2.117338	-1.765983	2.044540
H	-3.031225	-3.063633	1.295846
H	-1.309120	-2.907212	0.968549
H	-2.068735	-3.017025	-1.509993
H	-3.786866	-2.902643	-1.138477
H	-3.028524	-1.710555	-2.192135
H	-4.084713	0.293707	-1.831987
H	1.249259	1.495421	1.497468
H	-7.413769	0.868205	-1.264584
H	-6.652390	2.440957	-1.193133
H	-6.109794	1.260961	-2.390505
H	-6.792549	1.505731	1.194615
H	-6.007312	-0.027850	1.525596
H	-5.106223	1.468187	1.680601
H	2.293706	3.013467	0.032479
H	1.879046	2.015217	-1.353788
H	1.259050	-1.846347	1.017916
H	1.639038	-1.041575	2.527126
H	2.865171	-2.020618	1.714990
H	5.811830	-0.062426	0.522514
H	4.888220	-1.389493	1.204256
H	4.353507	-2.236935	-1.101167
H	6.104436	-1.824827	-2.730606
H	6.802600	-0.483453	-1.675849

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	1.431739
O1	C10	1.335338
O2	C10	1.210344
O3	C18	1.215398
C4	C5	1.498136
C4	C6	1.520511
C4	C8	1.509181
C4	C7	1.508624
C5	C6	1.516030
C5	C9	1.475340
C5	H23	1.085438
C6	H24	1.084294
C6	C10	1.471617
C7	H25	1.087646
C7	H27	1.092295
C7	H26	1.091597
C8	H30	1.089058
C8	H29	1.091799
C8	H28	1.091414
C9	C11	1.336218
C9	H31	1.085908
C11	C14	1.505815
C11	C13	1.497431
C12	C16	1.510529
C12	H32	1.091822
C12	C15	1.521448
C13	H35	1.089957
C13	H34	1.093240
C13	H33	1.093120
C14	H36	1.089378
C14	H38	1.091014
C14	H37	1.091474
C15	H39	1.090175
C15	C18	1.506589
C15	H40	1.092339
C16	C17	1.342864
C16	C19	1.481942
C17	C18	1.466143
C17	C20	1.494221
C19	H43	1.087808
C19	H42	1.090840
C19	H41	1.092089
C20	H45	1.091428
C20	C21	1.500549
C20	H44	1.091818
C21	C22	1.326815
C21	H46	1.085682
C22	H48	1.083598
C22	H47	1.081761

Solvation input


CPCM Dielectric	-0.03674465Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.41764813	Eh
Nuclear Repulsion	1777.72275058	Eh
Electronic Energy	-2743.14039870	Eh
One Electron Energy	-4841.65260135	Eh
Two Electron Energy	2098.51220264	Eh
Potential Energy	-1926.43316466	Eh
Kinetic Energy	961.01551653	Eh
Virial Ratio	2.00458071
Dispersion correction	-0.022363783	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.77645	19.97139	-1.80506
y	-10.96252	9.58224	-1.38028
z	-0.93435	1.22670	0.29235
μ [Debye]			5.82337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41764813	Eh
Final Single Point Energy	-965.44001191
CPCM Dielectric	-0.03674465	Eh
Nuclear Repulsion	1777.72275058	Eh
Dispersion correction	-0.022363783	Eh

Report data

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