Allethrin_CONF271_water

Title:	Allethrin_CONF271_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453431
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_CONF271_water
O	0.032668	0.878762	0.843814
O	-0.688556	0.695522	2.955238
O	4.043047	1.507501	-1.148743
C	-2.887988	1.544937	0.181757
C	-2.527647	0.151035	-0.228252
C	-2.270627	0.604225	1.203681
C	-2.099962	2.696290	-0.395682
C	-4.332374	1.910131	0.431971
C	-3.528261	-0.902625	-0.480412
C	-0.914265	0.734060	1.764601
C	-3.390139	-1.953023	-1.297394
C	1.409438	0.998544	1.220736
C	-4.506204	-2.940695	-1.464053
C	-2.168640	-2.262063	-2.109583
C	2.118959	1.946547	0.264165
C	2.091167	-0.335548	1.034666
C	3.114709	-0.254924	0.169794
C	3.213540	1.111592	-0.353303
C	1.609887	-1.532227	1.765151
C	4.024648	-1.338665	-0.308539
C	3.531592	-1.898124	-1.611249
C	4.175337	-1.798430	-2.767304
H	-1.635109	0.094324	-0.839809
H	-2.971413	0.238408	1.945897
H	-2.626612	3.091253	-1.266463
H	-2.009120	3.509918	0.326577
H	-1.100409	2.420609	-0.722912
H	-4.842337	2.119348	-0.510283
H	-4.889561	1.129413	0.947698
H	-4.391457	2.810910	1.045350
H	-4.465589	-0.811748	0.060240
H	1.487577	1.330531	2.257419
H	-5.384606	-2.674336	-0.876636
H	-4.810443	-3.015038	-2.511333
H	-4.190056	-3.943320	-1.164626
H	-2.394390	-2.212512	-3.177934
H	-1.327118	-1.599526	-1.917975
H	-1.833662	-3.283898	-1.915718
H	2.541977	2.814793	0.770789
H	1.451671	2.320691	-0.515015
H	1.535783	-1.328776	2.834762
H	2.260177	-2.392618	1.621643
H	0.610205	-1.814959	1.426267
H	5.036973	-0.946685	-0.429243
H	4.076706	-2.136031	0.436248
H	2.569239	-2.400438	-1.572659
H	3.768175	-2.218674	-3.677900
H	5.134482	-1.299815	-2.845539

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	1.328710
O1	C12	1.432450
O2	C10	1.212455
O3	C18	1.215545
C4	C5	1.496969
C4	C7	1.509978
C4	C8	1.510703
C4	C6	1.520001
C5	C6	1.523769
C5	H23	1.083440
C5	C9	1.474792
C6	C10	1.473501
C6	H24	1.084347
C7	H26	1.091742
C7	H25	1.091611
C7	H27	1.087284
C8	H30	1.091388
C8	H29	1.089014
C8	H28	1.091639
C9	C11	1.337861
C9	H31	1.085885
C11	C14	1.499072
C11	C13	1.499624
C12	H32	1.091344
C12	C16	1.509695
C12	C15	1.522221
C13	H34	1.093107
C13	H35	1.093098
C13	H33	1.089769
C14	H37	1.088039
C14	H38	1.092676
C14	H36	1.093066
C15	H39	1.090625
C15	H40	1.091961
C15	C18	1.508815
C16	C17	1.342439
C16	C19	1.482322
C17	C18	1.466548
C17	C20	1.493749
C19	H42	1.088000
C19	H41	1.091307
C19	H43	1.092769
C20	H44	1.092254
C20	H45	1.092342
C20	C21	1.501050
C21	H46	1.086247
C21	C22	1.326955
C22	H47	1.082391
C22	H48	1.083834

Solvation input


CPCM Dielectric	-0.03843666Eh
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	-965.41623147	Eh
Nuclear Repulsion	1830.54029794	Eh
Electronic Energy	-2795.95652941	Eh
One Electron Energy	-4946.87289100	Eh
Two Electron Energy	2150.91636158	Eh
Potential Energy	-1926.41462447	Eh
Kinetic Energy	960.99839299	Eh
Virial Ratio	2.00459713
Dispersion correction	-0.023228448	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.85307	15.36721	-1.48586
y	-9.26025	8.33469	-0.92556
z	-9.29517	9.33435	0.03918
μ [Debye]			4.45068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41623147	Eh
Final Single Point Energy	-965.43945992
CPCM Dielectric	-0.03843666	Eh
Nuclear Repulsion	1830.54029794	Eh
Dispersion correction	-0.023228448	Eh

Report data

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