Allethrin_RS_CONF124_water

Title:	Allethrin_RS_CONF124_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453788
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_CONF124_water
O	-0.013681	0.683843	0.180080
O	1.320119	-0.014763	-1.465273
O	-3.460435	-2.389634	-0.085451
C	3.574210	1.520898	0.059330
C	3.560741	0.159577	0.658550
C	2.251120	0.943371	0.534227
C	3.864375	1.714936	-1.407845
C	4.100332	2.651158	0.912870
C	3.833410	-1.065775	-0.133681
C	1.188907	0.488889	-0.372634
C	3.294043	-2.264318	0.101627
C	-1.162471	0.303915	-0.580559
C	2.285846	-2.517303	1.179060
C	3.659079	-3.459409	-0.723829
C	-1.413313	-1.199009	-0.618461
C	-2.366823	0.885588	0.110915
C	-3.301543	-0.046085	0.356939
C	-2.825156	-1.352625	-0.105285
C	-2.448443	2.340271	0.377247
C	-4.663067	0.164966	0.941794
C	-5.620086	0.676200	-0.094225
C	-6.241959	1.846874	-0.028054
H	3.893065	0.110818	1.692477
H	1.878264	1.357802	1.463217
H	4.935332	1.872366	-1.544135
H	3.578735	0.875945	-2.034700
H	3.355248	2.603009	-1.784764
H	3.661264	3.604203	0.612379
H	3.880148	2.500191	1.970122
H	5.183405	2.736042	0.807402
H	4.551082	-0.974576	-0.943966
H	-1.085370	0.724124	-1.587955
H	1.366103	-2.927180	0.755566
H	2.025056	-1.626222	1.745724
H	2.655423	-3.264031	1.884936
H	4.079477	-4.253903	-0.102415
H	4.385111	-3.217095	-1.499378
H	2.774879	-3.881907	-1.207650
H	-0.729718	-1.743786	0.038291
H	-1.314716	-1.625621	-1.616453
H	-2.410121	2.892237	-0.565105
H	-3.363144	2.617550	0.895557
H	-1.600112	2.681512	0.972287
H	-4.611250	0.865792	1.776699
H	-5.030043	-0.782166	1.345787
H	-5.784849	0.029780	-0.950947
H	-6.922213	2.170355	-0.805383
H	-6.105341	2.518376	0.810905

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	1.429208
O1	C10	1.337803
O2	C10	1.210265
O3	C18	1.216290
C4	C5	1.487428
C4	C6	1.519747
C4	C7	1.508128
C4	C8	1.510901
C5	C6	1.531305
C5	H23	1.087116
C5	C9	1.484408
C6	H24	1.083419
C6	C10	1.468757
C7	H26	1.085561
C7	H25	1.091012
C7	H27	1.090849
C8	H29	1.090437
C8	H30	1.091502
C8	H28	1.091499
C9	H31	1.086247
C9	C11	1.335212
C11	C13	1.497105
C11	C14	1.497622
C12	C15	1.524185
C12	C16	1.505637
C12	H32	1.094243
C13	H33	1.092371
C13	H35	1.091994
C13	H34	1.087725
C14	H36	1.092754
C14	H38	1.092885
C14	H37	1.089640
C15	C18	1.510049
C15	H40	1.089820
C15	H39	1.093347
C16	C19	1.481113
C16	C17	1.342477
C17	C18	1.465484
C17	C20	1.496778
C19	H42	1.087293
C19	H43	1.090955
C19	H41	1.092777
C20	C21	1.500194
C20	H45	1.093133
C20	H44	1.091288
C21	C22	1.327246
C21	H46	1.085808
C22	H47	1.082417
C22	H48	1.083250

Solvation input


CPCM Dielectric	-0.03693898Eh
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	-965.41567693	Eh
Nuclear Repulsion	1823.65104166	Eh
Electronic Energy	-2789.06671860	Eh
One Electron Energy	-4933.85862215	Eh
Two Electron Energy	2144.79190355	Eh
Potential Energy	-1926.42903339	Eh
Kinetic Energy	961.01335646	Eh
Virial Ratio	2.00458091
Dispersion correction	-0.023846515	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.57778	-11.59464	0.98314
y	5.48305	-3.25175	2.23130
z	2.44165	-1.41913	1.02252
μ [Debye]			6.72055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.41567693	Eh
Final Single Point Energy	-965.43952345
CPCM Dielectric	-0.03693898	Eh
Nuclear Repulsion	1823.65104166	Eh
Dispersion correction	-0.023846515	Eh

Report data

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