Allethrin_RR_CONF112_water

Title:	Allethrin_RR_CONF112_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453561
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_CONF112_water
O	-0.182631	-0.384616	0.071582
O	0.880171	0.410804	-1.736761
O	-4.095161	-2.808754	0.260017
C	2.689641	1.746645	0.457431
C	3.384538	0.557806	-0.116159
C	1.958303	0.413630	0.399809
C	3.034327	2.224819	1.847427
C	2.300238	2.876266	-0.465472
C	4.492978	-0.143311	0.568148
C	0.865043	0.165489	-0.551492
C	5.174857	-1.181339	0.073423
C	-1.367150	-0.701275	-0.664113
C	6.309377	-1.794445	0.836754
C	4.891836	-1.822838	-1.250453
C	-1.850318	-2.101626	-0.320285
C	-2.490030	0.218416	-0.252031
C	-3.596337	-0.475197	0.088637
C	-3.300762	-1.915140	0.041614
C	-2.311324	1.688577	-0.299844
C	-4.915723	-0.001849	0.485813
C	-5.524056	1.093711	0.025607
C	-6.871880	1.549014	0.464215
H	3.444794	0.565559	-1.199788
H	1.842043	-0.078974	1.358157
H	3.209175	1.409668	2.548374
H	3.929076	2.849846	1.828167
H	2.219001	2.829093	2.248832
H	2.188855	2.569303	-1.502660
H	1.364700	3.339587	-0.145501
H	3.072707	3.646944	-0.437947
H	4.774693	0.225558	1.549532
H	-1.180854	-0.595097	-1.734783
H	6.501756	-1.278063	1.777085
H	6.107108	-2.844765	1.061784
H	7.230463	-1.778194	0.248345
H	3.992649	-1.447452	-1.734950
H	5.729291	-1.679101	-1.938294
H	4.776384	-2.902750	-1.131119
H	-1.314791	-2.505676	0.542078
H	-1.736623	-2.812730	-1.138498
H	-3.040308	2.205935	0.321539
H	-2.432327	2.052098	-1.323540
H	-1.313381	1.985501	0.024804
H	-5.442266	-0.623649	1.204864
H	-5.037794	1.700779	-0.731561
H	-7.309643	0.877964	1.202827
H	-6.820447	2.549289	0.900125
H	-7.556133	1.619261	-0.383985

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	1.429897
O1	C10	1.337332
O2	C10	1.210484
O3	C18	1.215449
C4	C6	1.521547
C4	C7	1.509817
C4	C8	1.509778
C4	C5	1.491719
C5	C6	1.523534
C5	H23	1.085331
C5	C9	1.479351
C6	H24	1.083792
C6	C10	1.470294
C7	H26	1.091607
C7	H25	1.089206
C7	H27	1.091343
C8	H29	1.091915
C8	H30	1.091518
C8	H28	1.087378
C9	H31	1.085607
C9	C11	1.336867
C11	C14	1.498089
C11	C13	1.498569
C12	C16	1.508808
C12	H32	1.091931
C12	C15	1.520741
C13	H35	1.093110
C13	H34	1.093034
C13	H33	1.089900
C14	H37	1.093214
C14	H36	1.088205
C14	H38	1.092602
C15	C18	1.506498
C15	H40	1.089985
C15	H39	1.092573
C16	C19	1.481754
C16	C17	1.349470
C17	C20	1.456910
C17	C18	1.470718
C19	H43	1.090619
C19	H42	1.093043
C19	H41	1.088666
C20	H44	1.086700
C20	C21	1.334957
C21	C22	1.488727
C21	H45	1.085489
C22	H47	1.092343
C22	H46	1.089721
C22	H48	1.092053

Solvation input


CPCM Dielectric	-0.03502039Eh
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	-965.42430822	Eh
Nuclear Repulsion	1766.31740015	Eh
Electronic Energy	-2731.74170837	Eh
One Electron Energy	-4818.90257716	Eh
Two Electron Energy	2087.16086880	Eh
Potential Energy	-1926.42315490	Eh
Kinetic Energy	960.99884669	Eh
Virial Ratio	2.00460506
Dispersion correction	-0.021398818	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.28733	-15.05775	1.22958
y	11.40724	-9.60232	1.80492
z	3.39187	-2.92417	0.46769
μ [Debye]			5.67700

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42430822	Eh
Final Single Point Energy	-965.44570704
CPCM Dielectric	-0.03502039	Eh
Nuclear Repulsion	1766.31740015	Eh
Dispersion correction	-0.021398818	Eh

Report data

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