Allethrin_RR_CONF47_water

Title:	Allethrin_RR_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453599
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_CONF47_water
O	-0.358182	-0.695343	-0.003117
O	0.813048	-0.127264	-1.830688
O	-4.523156	-2.622713	0.346578
C	2.535191	1.288878	0.425966
C	3.256165	0.108951	-0.154331
C	1.836868	-0.059815	0.330771
C	2.886993	1.745623	1.819223
C	2.139035	2.420675	-0.489718
C	4.347037	-0.587267	0.568060
C	0.746201	-0.286131	-0.633184
C	5.639598	-0.563648	0.230837
C	-1.540002	-1.006275	-0.751472
C	6.659909	-1.323795	1.022732
C	6.188582	0.202982	-0.932962
C	-2.190723	-2.270468	-0.214706
C	-2.564232	0.082366	-0.561688
C	-3.735726	-0.409047	-0.108576
C	-3.619001	-1.866860	0.051029
C	-2.228482	1.481638	-0.915808
C	-4.993027	0.272695	0.168209
C	-5.113308	1.501478	0.675791
C	-6.414348	2.172355	0.947646
H	3.358083	0.144023	-1.234434
H	1.706794	-0.566860	1.280929
H	3.096877	0.916188	2.493457
H	3.769763	2.387309	1.796336
H	2.069289	2.324953	2.251500
H	2.010261	2.112458	-1.525146
H	1.210037	2.888757	-0.157048
H	2.915049	3.188572	-0.475854
H	4.057317	-1.160877	1.444043
H	-1.294391	-1.101621	-1.810997
H	7.190726	-2.040543	0.390857
H	7.419421	-0.652325	1.431346
H	6.212975	-1.872439	1.851463
H	6.947185	0.913501	-0.594698
H	6.688456	-0.466027	-1.638154
H	5.433698	0.764301	-1.480579
H	-1.731733	-2.593856	0.722283
H	-2.141044	-3.108028	-0.910545
H	-1.692290	1.973330	-0.099975
H	-3.120113	2.072445	-1.120301
H	-1.577055	1.516367	-1.789558
H	-5.894801	-0.297913	-0.037692
H	-4.222359	2.064028	0.937077
H	-7.262578	1.544887	0.675644
H	-6.505245	2.434302	2.003927
H	-6.491515	3.109499	0.391942

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	1.335702
O1	C12	1.432973
O2	C10	1.209844
O3	C18	1.214973
C4	C7	1.507828
C4	C8	1.508768
C4	C5	1.499592
C4	C6	1.521739
C5	H23	1.085468
C5	C9	1.482083
C5	C6	1.509374
C6	H24	1.084811
C6	C10	1.473086
C7	H26	1.091589
C7	H25	1.089314
C7	H27	1.091387
C8	H29	1.092157
C8	H30	1.091813
C8	H28	1.087976
C9	H31	1.086422
C9	C11	1.336036
C11	C13	1.498651
C11	C14	1.497843
C12	C16	1.506720
C12	H32	1.091792
C12	C15	1.519783
C13	H35	1.089750
C13	H34	1.093021
C13	H33	1.093051
C14	H38	1.088491
C14	H36	1.093041
C14	H37	1.093043
C15	H40	1.090031
C15	C18	1.507811
C15	H39	1.092337
C16	C19	1.481921
C16	C17	1.348776
C17	C18	1.471162
C17	C20	1.456773
C19	H41	1.093090
C19	H43	1.090414
C19	H42	1.088979
C20	C21	1.334921
C20	H44	1.086823
C21	C22	1.488854
C21	H45	1.085598
C22	H48	1.092246
C22	H47	1.092066
C22	H46	1.089585

Solvation input


CPCM Dielectric	-0.03482822Eh
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	-965.42471670	Eh
Nuclear Repulsion	1763.59643809	Eh
Electronic Energy	-2729.02115479	Eh
One Electron Energy	-4813.41089103	Eh
Two Electron Energy	2084.38973624	Eh
Potential Energy	-1926.43136505	Eh
Kinetic Energy	961.00664835	Eh
Virial Ratio	2.00459733
Dispersion correction	-0.021792577	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.45444	-18.88956	1.56489
y	15.71555	-13.80445	1.91110
z	4.57510	-4.05647	0.51862
μ [Debye]			6.41528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4247167	Eh
Final Single Point Energy	-965.44650927
CPCM Dielectric	-0.03482822	Eh
Nuclear Repulsion	1763.59643809	Eh
Dispersion correction	-0.021792577	Eh

Report data

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