Allethrin_CONF177_water

Title:	Allethrin_CONF177_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453406
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_CONF177_water
O	0.507345	-0.282990	0.387829
O	-0.862088	0.672479	1.870306
O	3.968576	2.722632	0.077006
C	-2.822901	-1.487690	0.610230
C	-3.194634	-0.099274	0.183788
C	-1.761256	-0.568624	0.027668
C	-2.831039	-1.806773	2.084747
C	-3.204690	-2.669618	-0.247433
C	-4.001479	0.178009	-1.019676
C	-0.701322	0.013048	0.867908
C	-4.970412	1.093142	-1.137172
C	1.647487	0.202276	1.104790
C	-5.719008	1.251166	-2.427022
C	-5.415715	2.022141	-0.049094
C	1.928061	1.683153	0.879795
C	2.849170	-0.515230	0.553260
C	3.804219	0.339554	0.154806
C	3.333910	1.716688	0.329558
C	2.888497	-1.996062	0.514426
C	5.139106	0.000612	-0.429125
C	5.014200	-0.381700	-1.874410
C	5.361494	-1.563312	-2.369263
H	-3.340902	0.583612	1.013480
H	-1.442119	-0.829845	-0.975302
H	-2.653019	-0.937340	2.714044
H	-3.804853	-2.214211	2.362633
H	-2.079817	-2.560881	2.327299
H	-2.566578	-3.524580	-0.017325
H	-4.236951	-2.966736	-0.052228
H	-3.110540	-2.469552	-1.313624
H	-3.778809	-0.429372	-1.892175
H	1.535684	-0.035318	2.166501
H	-5.382178	0.548070	-3.188508
H	-6.791295	1.099896	-2.278079
H	-5.604273	2.262458	-2.825717
H	-4.825938	1.953073	0.862432
H	-5.376483	3.058819	-0.392315
H	-6.458089	1.827776	0.216274
H	1.859416	2.274833	1.792837
H	1.242864	2.125122	0.152759
H	2.298257	-2.371789	-0.324794
H	2.456552	-2.422335	1.420995
H	3.901876	-2.375752	0.398150
H	5.801554	0.865217	-0.334166
H	5.600534	-0.815604	0.130666
H	4.600869	0.375434	-2.534233
H	5.247565	-1.790692	-3.421368
H	5.776683	-2.344708	-1.742945

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	1.431587
O1	C10	1.333788
O2	C10	1.210577
O3	C18	1.215939
C4	C5	1.499246
C4	C6	1.520247
C4	C7	1.508668
C4	C8	1.509405
C5	C9	1.475198
C5	H23	1.084489
C5	C6	1.516323
C6	H24	1.084451
C6	C10	1.472347
C7	H26	1.091577
C7	H25	1.087943
C7	H27	1.091716
C8	H30	1.088877
C8	H29	1.091763
C8	H28	1.091374
C9	C11	1.337948
C9	H31	1.086162
C11	C13	1.499693
C11	C14	1.498415
C12	H32	1.093701
C12	C15	1.523923
C12	C16	1.504341
C13	H35	1.093084
C13	H34	1.093099
C13	H33	1.089798
C14	H37	1.092722
C14	H38	1.093042
C14	H36	1.087882
C15	H39	1.090157
C15	C18	1.510065
C15	H40	1.092434
C16	C19	1.481863
C16	C17	1.342215
C17	C18	1.465683
C17	C20	1.495921
C19	H43	1.088403
C19	H42	1.090941
C19	H41	1.092632
C20	H44	1.093342
C20	H45	1.092012
C20	C21	1.500204
C21	C22	1.327290
C21	H46	1.086030
C22	H47	1.082408
C22	H48	1.084083

Solvation input


CPCM Dielectric	-0.03643510Eh
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	-965.41971258	Eh
Nuclear Repulsion	1770.75328030	Eh
Electronic Energy	-2736.17299288	Eh
One Electron Energy	-4827.70071001	Eh
Two Electron Energy	2091.52771713	Eh
Potential Energy	-1926.41764355	Eh
Kinetic Energy	960.99793097	Eh
Virial Ratio	2.00460124
Dispersion correction	-0.021684366	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.14303	19.07093	-1.07210
y	-10.98706	8.46517	-2.52190
z	-5.72123	5.47095	-0.25028
μ [Debye]			6.99434

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41971258	Eh
Final Single Point Energy	-965.44139694
CPCM Dielectric	-0.0364351	Eh
Nuclear Repulsion	1770.7532803	Eh
Dispersion correction	-0.021684366	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License