Allethrin_RS_CONF189_water

Title:	Allethrin_RS_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453812
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_CONF189_water
O	0.248824	0.665443	0.536742
O	0.842306	2.370620	1.839602
O	-4.044962	2.023414	-0.574637
C	2.863928	1.192985	-0.977960
C	3.128874	0.088650	-0.013274
C	2.501554	1.393718	0.485850
C	1.802714	1.066463	-2.042758
C	4.052210	2.002622	-1.442057
C	2.420883	-1.212448	-0.048004
C	1.136916	1.528819	1.016004
C	2.548422	-2.167386	0.878055
C	-1.097354	0.768952	1.013134
C	3.364265	-2.007522	2.124755
C	1.878580	-3.498186	0.724244
C	-1.859510	1.977119	0.480902
C	-1.852332	-0.426834	0.499358
C	-3.007122	-0.072760	-0.087411
C	-3.110277	1.387625	-0.125707
C	-1.327976	-1.799000	0.692946
C	-4.044186	-0.975467	-0.675738
C	-3.660539	-1.404700	-2.060726
C	-3.460597	-2.664969	-2.426055
H	4.163365	0.015225	0.308960
H	3.182288	2.039626	1.027946
H	1.401839	2.049218	-2.297533
H	2.249182	0.652051	-2.948506
H	0.965428	0.429478	-1.774057
H	4.816263	2.085895	-0.668447
H	4.512874	1.536430	-2.315229
H	3.750879	3.012752	-1.725500
H	1.800308	-1.420364	-0.914017
H	-1.091954	0.746184	2.106919
H	4.272647	-2.614702	2.076179
H	2.805773	-2.359689	2.995128
H	3.661501	-0.977682	2.316228
H	1.338646	-3.582930	-0.218525
H	1.172001	-3.679785	1.538242
H	2.610713	-4.308972	0.766644
H	-1.298594	2.500118	-0.297766
H	-2.108097	2.707020	1.251045
H	-2.111863	-2.549970	0.608514
H	-0.574351	-2.026724	-0.064606
H	-0.846152	-1.904504	1.665853
H	-5.000711	-0.446567	-0.707289
H	-4.185933	-1.852840	-0.041667
H	-3.533351	-0.608484	-2.788373
H	-3.177419	-2.921200	-3.438834
H	-3.576175	-3.486520	-1.728331

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	1.328088
O1	C12	1.431733
O2	C10	1.213976
O3	C18	1.216307
C4	C8	1.510931
C4	C5	1.490091
C4	C6	1.521298
C4	C7	1.508634
C5	H23	1.086001
C5	C6	1.531619
C5	C9	1.481659
C6	C10	1.470222
C6	H24	1.083727
C7	H26	1.091536
C7	H25	1.091521
C7	H27	1.085817
C8	H28	1.090497
C8	H30	1.091560
C8	H29	1.091776
C9	C11	1.336323
C9	H31	1.085505
C11	C13	1.498472
C11	C14	1.497790
C12	C16	1.504613
C12	C15	1.524408
C12	H32	1.094035
C13	H35	1.088844
C13	H33	1.093702
C13	H34	1.092467
C14	H38	1.093248
C14	H36	1.089736
C14	H37	1.093080
C15	H40	1.089803
C15	H39	1.092922
C15	C18	1.509932
C16	C17	1.342835
C16	C19	1.481643
C17	C18	1.464524
C17	C20	1.495497
C19	H43	1.090795
C19	H42	1.092563
C19	H41	1.088836
C20	H45	1.091752
C20	C21	1.499873
C20	H44	1.093467
C21	H46	1.086097
C21	C22	1.327298
C22	H47	1.082389
C22	H48	1.084031

Solvation input


CPCM Dielectric	-0.03778487Eh
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	-965.41364392	Eh
Nuclear Repulsion	1875.48515163	Eh
Electronic Energy	-2840.89879555	Eh
One Electron Energy	-5036.77416958	Eh
Two Electron Energy	2195.87537404	Eh
Potential Energy	-1926.41655130	Eh
Kinetic Energy	961.00290738	Eh
Virial Ratio	2.00458972
Dispersion correction	-0.025833187	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.58514	-12.71074	1.87439
y	-16.32177	13.90204	-2.41973
z	-4.88899	4.89294	0.00395
μ [Debye]			7.77993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41364392	Eh
Final Single Point Energy	-965.4394771
CPCM Dielectric	-0.03778487	Eh
Nuclear Repulsion	1875.48515163	Eh
Dispersion correction	-0.025833187	Eh

Report data

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