Allethrin_CONF159_water

Title:	Allethrin_CONF159_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453400
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_CONF159_water
O	0.095431	0.341974	-0.130799
O	-0.686571	-0.711090	1.687796
O	4.148432	2.567395	-0.550733
C	-2.783091	-1.834252	-0.358235
C	-3.391618	-0.713593	0.410496
C	-2.051620	-0.499998	-0.266465
C	-2.266694	-3.046123	0.377918
C	-3.331682	-2.163957	-1.725357
C	-4.587016	0.020187	-0.081268
C	-0.842752	-0.324551	0.550906
C	-4.755514	1.344075	-0.031109
C	1.361688	0.601015	0.479844
C	-5.998894	1.991734	-0.559045
C	-3.740021	2.290027	0.531702
C	1.880268	1.973735	0.080043
C	2.400668	-0.368553	-0.022805
C	3.498125	0.267594	-0.463488
C	3.306199	1.715195	-0.341074
C	2.184964	-1.830974	0.074043
C	4.776632	-0.332590	-0.936392
C	5.722791	-0.717563	0.164490
C	5.475380	-0.680825	1.468231
H	-3.322734	-0.821378	1.490785
H	-2.065860	0.088412	-1.176659
H	-2.002519	-2.842557	1.412816
H	-3.037152	-3.819337	0.387204
H	-1.390049	-3.465033	-0.120566
H	-3.663642	-1.279070	-2.268116
H	-2.572762	-2.660222	-2.332622
H	-4.182583	-2.842932	-1.641414
H	-5.385951	-0.585731	-0.500448
H	1.277319	0.515092	1.565271
H	-6.521805	2.539544	0.228771
H	-5.755662	2.723725	-1.333450
H	-6.692036	1.266697	-0.984999
H	-4.198167	2.936173	1.284400
H	-2.892394	1.790593	0.996160
H	-3.355570	2.952688	-0.248069
H	1.826983	2.709830	0.881760
H	1.326706	2.373455	-0.773351
H	1.287738	-2.136292	-0.469559
H	2.035710	-2.121938	1.116297
H	3.026735	-2.396901	-0.319799
H	4.576518	-1.219221	-1.545457
H	5.286213	0.364750	-1.607105
H	6.692813	-1.065916	-0.176289
H	6.226241	-0.991711	2.182991
H	4.529496	-0.344818	1.876179

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	1.337597
O1	C12	1.429473
O2	C10	1.210919
O3	C18	1.216371
C4	C6	1.524370
C4	C8	1.509530
C4	C7	1.509046
C4	C5	1.489003
C5	C6	1.516408
C5	H23	1.087836
C5	C9	1.486352
C6	C10	1.469775
C6	H24	1.083920
C7	H27	1.092007
C7	H26	1.091582
C7	H25	1.087309
C8	H29	1.091334
C8	H28	1.089867
C8	H30	1.091827
C9	C11	1.335510
C9	H31	1.086805
C11	C14	1.497601
C11	C13	1.498056
C12	C15	1.520897
C12	H32	1.092086
C12	C16	1.507381
C13	H34	1.093012
C13	H35	1.089753
C13	H33	1.092788
C14	H36	1.092683
C14	H37	1.087946
C14	H38	1.093145
C15	C18	1.509126
C15	H39	1.089690
C15	H40	1.092926
C16	C19	1.481412
C16	C17	1.342869
C17	C18	1.465391
C17	C20	1.489443
C19	H42	1.092351
C19	H43	1.088101
C19	H41	1.092583
C20	H45	1.093532
C20	H44	1.094130
C20	C21	1.501786
C21	C22	1.327517
C21	H46	1.085552
C22	H48	1.083521
C22	H47	1.082277

Solvation input


CPCM Dielectric	-0.03558545Eh
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	-965.41712322	Eh
Nuclear Repulsion	1806.37080076	Eh
Electronic Energy	-2771.78792398	Eh
One Electron Energy	-4898.79135578	Eh
Two Electron Energy	2127.00343180	Eh
Potential Energy	-1926.41591950	Eh
Kinetic Energy	960.99879628	Eh
Virial Ratio	2.00459764
Dispersion correction	-0.023708808	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72848	16.14107	-1.58741
y	-7.70634	6.36280	-1.34353
z	-2.43546	1.64261	-0.79285
μ [Debye]			5.65718

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41712322	Eh
Final Single Point Energy	-965.44083203
CPCM Dielectric	-0.03558545	Eh
Nuclear Repulsion	1806.37080076	Eh
Dispersion correction	-0.023708808	Eh

Report data

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