Allethrin_RS_CONF250_water

Title:	Allethrin_RS_CONF250_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453842
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_CONF250_water
O	0.168444	0.891691	0.787915
O	0.711514	2.909600	1.557647
O	-3.765241	1.810101	-1.443126
C	2.954429	1.031123	-0.528466
C	3.049776	0.116634	0.648914
C	2.456858	1.501161	0.834904
C	1.981309	0.752234	-1.647650
C	4.226579	1.686312	-1.007979
C	2.284710	-1.149627	0.801392
C	1.047804	1.837761	1.098315
C	2.463581	-2.235651	0.044505
C	-1.219672	1.179027	0.989613
C	3.421461	-2.304548	-1.105417
C	1.712056	-3.504649	0.309110
C	-1.813542	2.136570	-0.037772
C	-1.968827	-0.111560	0.802624
C	-2.974065	0.014847	-0.078445
C	-2.969906	1.369819	-0.635357
C	-1.592469	-1.328340	1.562168
C	-3.956501	-1.037796	-0.484537
C	-3.328261	-2.055530	-1.390190
C	-3.203099	-3.343321	-1.093785
H	4.045528	0.066089	1.085005
H	3.110204	2.215273	1.322527
H	1.578509	1.683022	-2.052031
H	2.502433	0.245390	-2.461499
H	1.146837	0.119689	-1.358340
H	4.015029	2.622526	-1.528233
H	4.907927	1.906818	-0.185588
H	4.749398	1.029846	-1.707256
H	1.592856	-1.214362	1.635510
H	-1.366174	1.539476	2.011969
H	2.900221	-2.564420	-2.030422
H	4.158284	-3.094901	-0.937504
H	3.964662	-1.376893	-1.273783
H	1.130225	-3.804400	-0.566312
H	1.030160	-3.415497	1.154458
H	2.400773	-4.327787	0.516610
H	-1.099731	2.390949	-0.824836
H	-2.161941	3.071532	0.401562
H	-0.820343	-1.887496	1.026528
H	-1.186166	-1.077588	2.542286
H	-2.440172	-1.998844	1.697252
H	-4.799110	-0.563210	-0.994555
H	-4.360512	-1.532948	0.401430
H	-2.953096	-1.683163	-2.338713
H	-2.744848	-4.041992	-1.781921
H	-3.568726	-3.750183	-0.157566

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	1.328409
O1	C12	1.431821
O2	C10	1.213637
O3	C18	1.216099
C4	C5	1.493856
C4	C6	1.525546
C4	C8	1.509162
C4	C7	1.509077
C5	C6	1.517583
C5	C9	1.487277
C5	H23	1.088234
C6	C10	1.472453
C6	H24	1.083786
C7	H27	1.086350
C7	H26	1.091243
C7	H25	1.091851
C8	H29	1.090498
C8	H28	1.091748
C8	H30	1.092372
C9	C11	1.335785
C9	H31	1.085636
C11	C14	1.498386
C11	C13	1.498199
C12	H32	1.093891
C12	C16	1.503932
C12	C15	1.524825
C13	H35	1.088098
C13	H34	1.093508
C13	H33	1.093096
C14	H38	1.093135
C14	H36	1.093042
C14	H37	1.089745
C15	H40	1.090206
C15	C18	1.510693
C15	H39	1.092568
C16	C17	1.342671
C16	C19	1.482938
C17	C18	1.464963
C17	C20	1.496044
C19	H42	1.090225
C19	H43	1.089231
C19	H41	1.093501
C20	H44	1.093316
C20	H45	1.092400
C20	C21	1.500225
C21	C22	1.327376
C21	H46	1.085865
C22	H47	1.082435
C22	H48	1.084309

Solvation input


CPCM Dielectric	-0.03726629Eh
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	-965.41240737	Eh
Nuclear Repulsion	1884.37406837	Eh
Electronic Energy	-2849.78647573	Eh
One Electron Energy	-5054.55374766	Eh
Two Electron Energy	2204.76727193	Eh
Potential Energy	-1926.40360742	Eh
Kinetic Energy	960.99120005	Eh
Virial Ratio	2.00460067
Dispersion correction	-0.026652640	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.66915	-13.01150	1.65765
y	-18.54363	16.22060	-2.32303
z	-5.74827	6.40969	0.66141
μ [Debye]			7.44610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41240737	Eh
Final Single Point Energy	-965.43906001
CPCM Dielectric	-0.03726629	Eh
Nuclear Repulsion	1884.37406837	Eh
Dispersion correction	-0.026652640	Eh

Report data

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