Allethrin_CONF123_water

Title:	Allethrin_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453389
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_CONF123_water
O	0.259780	1.822793	0.067627
O	0.260771	-0.289536	-0.670213
O	4.442843	0.491645	-1.644347
C	-2.623841	0.546061	-1.643259
C	-2.719245	-0.315715	-0.422874
C	-1.803954	0.896822	-0.411787
C	-1.956934	-0.027001	-2.869476
C	-3.738154	1.507272	-1.979782
C	-3.892585	-0.325708	0.470488
C	-0.345047	0.712926	-0.366210
C	-4.420489	-1.395112	1.075234
C	1.684575	1.855727	0.175259
C	-5.599441	-1.252306	1.990373
C	-3.908702	-2.797265	0.935046
C	2.451622	1.783744	-1.141368
C	2.268891	0.762604	1.032868
C	3.360160	0.222385	0.467037
C	3.546653	0.779926	-0.872748
C	1.678359	0.432262	2.351039
C	4.237294	-0.854809	1.021305
C	3.671665	-2.207371	0.700796
C	3.253199	-3.081579	1.607916
H	-2.190757	-1.258610	-0.512811
H	-2.165274	1.760789	0.134514
H	-1.233448	-0.806542	-2.642603
H	-2.714122	-0.467618	-3.520682
H	-1.448896	0.752760	-3.440188
H	-4.160727	1.995714	-1.102966
H	-3.371586	2.290513	-2.645535
H	-4.547370	0.987377	-2.496213
H	-4.352183	0.638755	0.665393
H	1.866381	2.812029	0.670124
H	-5.368920	-1.639687	2.986508
H	-5.915555	-0.214957	2.098167
H	-6.452295	-1.830762	1.626420
H	-3.431399	-3.125475	1.861332
H	-4.734027	-3.488419	0.753918
H	-3.189871	-2.925322	0.129322
H	2.878937	2.745687	-1.427288
H	1.837815	1.448693	-1.979344
H	2.376753	-0.109901	2.985908
H	0.794778	-0.199081	2.226766
H	1.355050	1.332031	2.875762
H	5.237529	-0.761501	0.589421
H	4.344465	-0.742675	2.101736
H	3.594369	-2.453190	-0.354331
H	2.840533	-4.039861	1.319711
H	3.308730	-2.873388	2.670304

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	1.336351
O1	C12	1.429234
O2	C10	1.210109
O3	C18	1.217221
C4	C5	1.497030
C4	C6	1.520451
C4	C7	1.508898
C4	C8	1.509592
C5	C6	1.519252
C5	C9	1.474762
C5	H23	1.084638
C6	C10	1.471158
C6	H24	1.084175
C7	H27	1.091715
C7	H26	1.091580
C7	H25	1.087468
C8	H29	1.091360
C8	H30	1.091706
C8	H28	1.089013
C9	C11	1.337171
C9	H31	1.086005
C11	C14	1.499204
C11	C13	1.499267
C12	H32	1.091997
C12	C16	1.507261
C12	C15	1.525467
C13	H33	1.093384
C13	H35	1.092901
C13	H34	1.089789
C14	H36	1.092495
C14	H38	1.087340
C14	H37	1.091633
C15	H39	1.090726
C15	H40	1.091431
C15	C18	1.509603
C16	C17	1.342710
C16	C19	1.481698
C17	C18	1.463098
C17	C20	1.495635
C19	H43	1.090618
C19	H41	1.088464
C19	H42	1.093048
C20	C21	1.500695
C20	H44	1.093481
C20	H45	1.091508
C21	H46	1.086137
C21	C22	1.327486
C22	H47	1.082432
C22	H48	1.084018

Solvation input


CPCM Dielectric	-0.03852579Eh
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	-965.41613995	Eh
Nuclear Repulsion	1826.45446207	Eh
Electronic Energy	-2791.87060202	Eh
One Electron Energy	-4939.81535960	Eh
Two Electron Energy	2147.94475758	Eh
Potential Energy	-1926.42217877	Eh
Kinetic Energy	961.00603882	Eh
Virial Ratio	2.00458905
Dispersion correction	-0.023064978	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.91228	20.69600	-2.21628
y	-8.62705	9.81645	1.18940
z	5.58901	-3.82331	1.76570
μ [Debye]			7.81134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41613995	Eh
Final Single Point Energy	-965.43920493
CPCM Dielectric	-0.03852579	Eh
Nuclear Repulsion	1826.45446207	Eh
Dispersion correction	-0.023064978	Eh

Report data

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