Allethrin_RS_CONF155_water

Title:	Allethrin_RS_CONF155_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453796
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_CONF155_water
O	-0.221766	0.636240	0.170340
O	1.112335	0.140915	-1.547388
O	-4.232744	-1.356997	-0.924671
C	3.301951	1.104058	0.556491
C	3.347159	-0.390122	0.512269
C	2.004564	0.321245	0.681127
C	3.594056	1.931214	-0.669710
C	3.763722	1.765230	1.832985
C	3.724836	-1.150314	-0.694292
C	0.969087	0.344974	-0.363202
C	4.268686	-2.373357	-0.713034
C	-1.343547	0.738912	-0.710580
C	4.559537	-3.215499	0.491010
C	4.641365	-3.017361	-2.015332
C	-1.930800	-0.606837	-1.118528
C	-2.441195	1.437115	0.047577
C	-3.592192	0.747887	0.004804
C	-3.380406	-0.518694	-0.703425
C	-2.178663	2.743331	0.696078
C	-4.917264	1.096579	0.600296
C	-5.095570	0.405099	1.920410
C	-5.977922	-0.557750	2.155829
H	3.659630	-0.845976	1.444950
H	1.596500	0.290254	1.684486
H	3.114796	2.908348	-0.587383
H	4.669483	2.100148	-0.747773
H	3.267111	1.483416	-1.604194
H	3.268285	2.727276	1.977032
H	3.555909	1.148197	2.707761
H	4.839786	1.946484	1.801117
H	3.580080	-0.665993	-1.652085
H	-1.067876	1.340580	-1.581501
H	4.350936	-2.726230	1.440094
H	5.609616	-3.518721	0.498135
H	3.975171	-4.138914	0.459866
H	4.380033	-2.397300	-2.872611
H	4.141864	-3.982657	-2.131980
H	5.714755	-3.220293	-2.059215
H	-1.454198	-1.435213	-0.588883
H	-1.843570	-0.809239	-2.186104
H	-1.537114	2.614935	1.570567
H	-1.650154	3.413056	0.015082
H	-3.092771	3.233154	1.025016
H	-5.717662	0.807669	-0.084544
H	-4.989520	2.177531	0.739219
H	-4.425496	0.725365	2.712891
H	-6.053904	-1.028114	3.127690
H	-6.658600	-0.908594	1.388808

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	1.337024
O1	C12	1.430019
O2	C10	1.210147
O3	C18	1.215805
C4	C6	1.520376
C4	C8	1.509907
C4	C5	1.495518
C4	C7	1.507674
C5	C6	1.528763
C5	C9	1.475236
C5	H23	1.084129
C6	H24	1.083608
C6	C10	1.470850
C7	H26	1.091410
C7	H25	1.091448
C7	H27	1.086589
C8	H29	1.090481
C8	H30	1.091688
C8	H28	1.091668
C9	H31	1.083000
C9	C11	1.338640
C11	C14	1.499870
C11	C13	1.497838
C12	C16	1.505696
C12	H32	1.093847
C12	C15	1.523919
C13	H33	1.087961
C13	H34	1.093005
C13	H35	1.093229
C14	H36	1.089815
C14	H38	1.093286
C14	H37	1.093117
C15	H40	1.090089
C15	C18	1.510443
C15	H39	1.092648
C16	C19	1.481782
C16	C17	1.342259
C17	C20	1.493992
C17	C18	1.466516
C19	H43	1.087989
C19	H41	1.092155
C19	H42	1.091608
C20	H45	1.092235
C20	H44	1.092297
C20	C21	1.500879
C21	H46	1.086092
C21	C22	1.327044
C22	H48	1.083852
C22	H47	1.082372

Solvation input


CPCM Dielectric	-0.03899937Eh
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	-965.41670280	Eh
Nuclear Repulsion	1781.98341025	Eh
Electronic Energy	-2747.40011304	Eh
One Electron Energy	-4850.62555024	Eh
Two Electron Energy	2103.22543720	Eh
Potential Energy	-1926.41496468	Eh
Kinetic Energy	960.99826189	Eh
Virial Ratio	2.00459776
Dispersion correction	-0.021780418	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.24253	-17.64061	1.60192
y	1.02069	0.95700	1.97769
z	6.07045	-4.53827	1.53218
μ [Debye]			7.55089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4167028	Eh
Final Single Point Energy	-965.43848322
CPCM Dielectric	-0.03899937	Eh
Nuclear Repulsion	1781.98341025	Eh
Dispersion correction	-0.021780418	Eh

Report data

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