Allethrin_RS_CONF170_water

Title:	Allethrin_RS_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453802
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_RS_CONF170_water
O	-0.132433	0.796337	0.422108
O	1.198885	1.112270	-1.339909
O	-3.582339	-1.604673	-1.372046
C	3.540489	1.166398	0.713382
C	3.334225	-0.267932	0.379244
C	2.137888	0.592574	0.807723
C	3.912015	2.166806	-0.352755
C	4.176977	1.473360	2.048960
C	3.469921	-0.796580	-1.000993
C	1.070766	0.872774	-0.160454
C	2.830211	-1.870170	-1.471099
C	-1.278125	0.963999	-0.418927
C	1.845568	-2.659028	-0.665836
C	3.051897	-2.361955	-2.868039
C	-1.569961	-0.252165	-1.291019
C	-2.475888	1.096748	0.482962
C	-3.430220	0.201470	0.185521
C	-2.959203	-0.680679	-0.885364
C	-2.514163	2.137684	1.535509
C	-4.756267	0.027932	0.839370
C	-4.724755	-0.816863	2.080655
C	-3.645772	-1.323461	2.664849
H	3.616731	-0.968045	1.160935
H	1.779163	0.411145	1.813809
H	3.542231	3.159407	-0.090897
H	4.999310	2.231894	-0.422014
H	3.537653	1.923697	-1.342438
H	3.890307	2.465602	2.401938
H	3.889245	0.750436	2.813079
H	5.265142	1.452104	1.964600
H	4.162358	-0.279964	-1.659274
H	-1.163378	1.875039	-1.013029
H	1.638000	-2.222845	0.309814
H	2.207445	-3.678408	-0.505934
H	0.897284	-2.751813	-1.201796
H	2.118482	-2.348791	-3.436592
H	3.399688	-3.398065	-2.870583
H	3.783111	-1.758569	-3.405369
H	-0.867186	-1.070006	-1.112478
H	-1.539154	-0.026108	-2.357370
H	-1.791940	1.915162	2.324042
H	-2.239417	3.111162	1.124362
H	-3.495991	2.219496	1.997552
H	-5.461280	-0.417970	0.131879
H	-5.185141	1.001559	1.094351
H	-5.698583	-1.005898	2.521600
H	-3.731459	-1.917259	3.565635
H	-2.644868	-1.172757	2.277841

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	1.338995
O1	C12	1.431105
O2	C10	1.210325
O3	C18	1.216110
C4	C5	1.487110
C4	C6	1.518375
C4	C7	1.508475
C4	C8	1.510997
C5	C6	1.534694
C5	C9	1.484229
C5	H23	1.086742
C6	H24	1.083425
C6	C10	1.467865
C7	H25	1.091131
C7	H26	1.091441
C7	H27	1.085689
C8	H28	1.091475
C8	H30	1.091637
C8	H29	1.090544
C9	C11	1.335224
C9	H31	1.086138
C11	C13	1.496752
C11	C14	1.497477
C12	C16	1.505212
C12	H32	1.093672
C12	C15	1.524719
C13	H34	1.093462
C13	H33	1.088684
C13	H35	1.093208
C14	H37	1.092927
C14	H36	1.093018
C14	H38	1.089712
C15	H40	1.090484
C15	C18	1.509362
C15	H39	1.092993
C16	C19	1.480834
C16	C17	1.341918
C17	C20	1.488635
C17	C18	1.465209
C19	H42	1.091873
C19	H41	1.092203
C19	H43	1.088193
C20	H45	1.094028
C20	H44	1.093808
C20	C21	1.501819
C21	H46	1.085591
C21	C22	1.327452
C22	H47	1.082291
C22	H48	1.083649

Solvation input


CPCM Dielectric	-0.03830610Eh
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	-965.41604626	Eh
Nuclear Repulsion	1850.17249132	Eh
Electronic Energy	-2815.58853757	Eh
One Electron Energy	-4987.05057949	Eh
Two Electron Energy	2171.46204192	Eh
Potential Energy	-1926.42381151	Eh
Kinetic Energy	961.00776526	Eh
Virial Ratio	2.00458714
Dispersion correction	-0.024484118	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.03093	-13.26718	0.76376
y	-0.49723	1.91832	1.42109
z	5.59205	-3.69802	1.89403
μ [Debye]			6.32401

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41604626	Eh
Final Single Point Energy	-965.44053037
CPCM Dielectric	-0.0383061	Eh
Nuclear Repulsion	1850.17249132	Eh
Dispersion correction	-0.024484118	Eh

Report data

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