Allethrin_RR_CONF15_octanol

Title:	Allethrin_RR_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453516
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_CONF15_octanol
O	-0.070298	-0.261434	0.056381
O	0.993854	0.493071	-1.767513
O	-4.143818	-2.494589	0.150794
C	2.829595	1.823337	0.431244
C	3.506307	0.643219	-0.174245
C	2.090886	0.493092	0.358515
C	3.211430	2.261597	1.824273
C	2.428652	2.973392	-0.459914
C	4.629877	-0.073065	0.480337
C	0.981849	0.261281	-0.581481
C	5.002219	-1.322015	0.187366
C	-1.247780	-0.607236	-0.676805
C	6.180801	-1.963455	0.852229
C	4.296124	-2.172398	-0.823390
C	-1.822167	-1.920670	-0.177715
C	-2.339600	0.403545	-0.443894
C	-3.509698	-0.183794	-0.105402
C	-3.298147	-1.643450	-0.019509
C	-2.053900	1.845904	-0.634920
C	-4.773182	0.503686	0.111900
C	-5.921798	-0.027721	0.543083
C	-7.168466	0.763205	0.738944
H	3.550848	0.666137	-1.260123
H	1.987825	-0.016672	1.309683
H	2.396317	2.824915	2.282748
H	3.440836	1.424223	2.483402
H	4.086559	2.914620	1.797217
H	2.245378	2.676820	-1.490429
H	1.529110	3.467213	-0.085679
H	3.227184	3.718060	-0.474804
H	5.201326	0.474015	1.224615
H	-1.018202	-0.656842	-1.744253
H	6.666778	-1.296218	1.564200
H	5.885169	-2.870342	1.386437
H	6.928043	-2.270998	0.115509
H	3.356259	-1.742857	-1.167173
H	4.927165	-2.335683	-1.701528
H	4.080251	-3.162078	-0.413312
H	-1.412338	-2.178867	0.802739
H	-1.640866	-2.764438	-0.843552
H	-2.948618	2.463703	-0.608432
H	-1.549011	2.017764	-1.587571
H	-1.381019	2.209386	0.146413
H	-4.765856	1.568997	-0.100161
H	-5.985960	-1.083398	0.775242
H	-7.031988	1.817472	0.495776
H	-7.979845	0.373450	0.118858
H	-7.516837	0.694737	1.772832

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	1.429547
O1	C10	1.336829
O2	C10	1.208529
O3	C18	1.211858
C4	C6	1.523329
C4	C7	1.509437
C4	C8	1.509154
C4	C5	1.489038
C5	C6	1.519799
C5	H23	1.087033
C5	C9	1.484571
C6	H24	1.084067
C6	C10	1.472173
C7	H27	1.092255
C7	H26	1.090080
C7	H25	1.091758
C8	H29	1.092285
C8	H30	1.091973
C8	H28	1.087890
C9	H31	1.086186
C9	C11	1.335794
C11	C13	1.497512
C11	C14	1.497781
C12	H32	1.092983
C12	C15	1.517933
C12	C16	1.505987
C13	H34	1.093261
C13	H33	1.090083
C13	H35	1.093485
C14	H37	1.093618
C14	H36	1.089054
C14	H38	1.092809
C15	C18	1.510098
C15	H40	1.090024
C15	H39	1.093579
C16	C19	1.482739
C16	C17	1.352284
C17	C18	1.477406
C17	C20	1.454730
C19	H42	1.091784
C19	H41	1.087611
C19	H43	1.093329
C20	H44	1.086237
C20	C21	1.337023
C21	H45	1.082806
C21	C22	1.489331
C22	H47	1.093047
C22	H46	1.090521
C22	H48	1.093149

Solvation input


CPCM Dielectric	-0.02616363Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.43574517	Eh
Nuclear Repulsion	1772.45267582	Eh
Electronic Energy	-2737.88842098	Eh
One Electron Energy	-4831.23634017	Eh
Two Electron Energy	2093.34791919	Eh
Potential Energy	-1926.42111972	Eh
Kinetic Energy	960.98537455	Eh
Virial Ratio	2.00463105
Dispersion correction	-0.021755315	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.12776	-13.90386	1.22390
y	8.54747	-7.27255	1.27493
z	4.71677	-4.08251	0.63426
μ [Debye]			4.77266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43574517	Eh
Final Single Point Energy	-965.45750048
CPCM Dielectric	-0.02616363	Eh
Nuclear Repulsion	1772.45267582	Eh
Dispersion correction	-0.021755315	Eh

Report data

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