Allethrin_RR_CONF24_water

Title:	Allethrin_RR_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453590
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_CONF24_water
O	-0.059867	-0.327754	0.055780
O	0.956724	0.507411	-1.760044
O	-4.170602	-2.491896	0.156023
C	2.812415	1.809813	0.424721
C	3.492472	0.650549	-0.213541
C	2.090957	0.469529	0.345142
C	3.225107	2.227006	1.815212
C	2.368113	2.970798	-0.431160
C	4.636439	-0.058330	0.415009
C	0.971426	0.240014	-0.579110
C	4.955720	-1.334281	0.182221
C	-1.247298	-0.650357	-0.673525
C	6.145556	-1.973306	0.828924
C	4.170341	-2.225068	-0.729502
C	-1.841478	-1.954122	-0.174381
C	-2.321400	0.378730	-0.437186
C	-3.499543	-0.190461	-0.093857
C	-3.309801	-1.651188	-0.010780
C	-2.022142	1.814936	-0.646894
C	-4.754017	0.515331	0.120019
C	-5.903290	0.001182	0.569995
C	-7.143877	0.802175	0.760941
H	3.515924	0.687988	-1.299679
H	2.013317	-0.058935	1.288151
H	3.475738	1.379213	2.452439
H	4.096515	2.883511	1.773831
H	2.419808	2.779457	2.302195
H	2.198846	2.700967	-1.470992
H	1.450445	3.416423	-0.042197
H	3.137248	3.745148	-0.419443
H	5.263589	0.516951	1.089957
H	-1.023148	-0.705351	-1.741258
H	6.684191	-1.280600	1.475066
H	5.846047	-2.835137	1.430669
H	6.844974	-2.350498	0.078476
H	3.265351	-1.759007	-1.115056
H	4.778037	-2.531711	-1.584496
H	3.881762	-3.144438	-0.214647
H	-1.433585	-2.224137	0.803225
H	-1.678545	-2.796819	-0.845390
H	-1.654968	1.981834	-1.661687
H	-1.233102	2.150502	0.030384
H	-2.885865	2.455683	-0.488360
H	-4.737882	1.576140	-0.111401
H	-5.974448	-1.048759	0.823039
H	-7.482030	0.755047	1.798766
H	-7.004312	1.849925	0.494937
H	-7.961557	0.402398	0.156541

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	C12	1.430367
O1	C10	1.337539
O2	C10	1.210918
O3	C18	1.214739
C4	C6	1.524203
C4	C7	1.509248
C4	C8	1.509246
C4	C5	1.487867
C5	C6	1.519585
C5	H23	1.087036
C5	C9	1.485343
C6	H24	1.083775
C6	C10	1.469785
C7	H25	1.089783
C7	H27	1.091266
C7	H26	1.091816
C8	H29	1.091782
C8	H30	1.091478
C8	H28	1.087525
C9	C11	1.335733
C9	H31	1.086195
C11	C13	1.497427
C11	C14	1.497184
C12	C16	1.506178
C12	H32	1.092392
C12	C15	1.517234
C13	H34	1.092957
C13	H33	1.089710
C13	H35	1.092992
C14	H37	1.092858
C14	H36	1.088518
C14	H38	1.092518
C15	C18	1.508147
C15	H40	1.089467
C15	H39	1.093160
C16	C19	1.481965
C16	C17	1.352728
C17	C18	1.475340
C17	C20	1.455194
C19	H42	1.092655
C19	H41	1.092006
C19	H43	1.087064
C20	H44	1.085878
C20	C21	1.337033
C21	H45	1.082345
C21	C22	1.488995
C22	H47	1.089962
C22	H46	1.092543
C22	H48	1.092576

Solvation input


CPCM Dielectric	-0.03236515Eh
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	-965.42442812	Eh
Nuclear Repulsion	1776.32272901	Eh
Electronic Energy	-2741.74715713	Eh
One Electron Energy	-4838.99847725	Eh
Two Electron Energy	2097.25132012	Eh
Potential Energy	-1926.42261389	Eh
Kinetic Energy	960.99818577	Eh
Virial Ratio	2.00460588
Dispersion correction	-0.021946308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.97967	-13.63910	1.34056
y	8.48780	-7.16800	1.31980
z	4.83604	-4.15035	0.68569
μ [Debye]			5.08940

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42442812	Eh
Final Single Point Energy	-965.44637443
CPCM Dielectric	-0.03236515	Eh
Nuclear Repulsion	1776.32272901	Eh
Dispersion correction	-0.021946308	Eh

Report data

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