Allethrin_RS_CONF94_octanol

Title:	Allethrin_RS_CONF94_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453773
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_CONF94_octanol
O	-0.278838	0.550663	0.536204
O	0.738751	-1.227537	-0.362365
O	-4.742497	1.094571	1.597762
C	3.104525	0.778946	-0.757339
C	3.392215	0.124028	0.557522
C	2.005032	0.710372	0.288812
C	3.029961	-0.033910	-2.025536
C	3.680478	2.157453	-0.979020
C	3.635512	-1.322807	0.715879
C	0.798848	-0.115506	0.105803
C	4.605395	-1.872782	1.455896
C	-1.570179	-0.055663	0.439714
C	5.623296	-1.113408	2.252533
C	4.732602	-3.363826	1.556705
C	-2.432501	0.351549	1.625023
C	-2.309711	0.452901	-0.773942
C	-3.523089	0.928380	-0.452000
C	-3.721042	0.831669	0.999443
C	-1.719387	0.331444	-2.128608
C	-4.587718	1.427982	-1.366909
C	-5.470990	0.355038	-1.936564
C	-5.333952	-0.954592	-1.771315
H	3.948639	0.749445	1.246776
H	1.807269	1.644859	0.800746
H	4.016668	-0.060845	-2.492326
H	2.713939	-1.062875	-1.880229
H	2.344058	0.426908	-2.739740
H	4.695886	2.089471	-1.375132
H	3.081640	2.720792	-1.697965
H	3.723284	2.737490	-0.056130
H	2.973107	-1.998384	0.189435
H	-1.468182	-1.141631	0.379515
H	5.656565	-0.048643	2.030258
H	6.623550	-1.514814	2.073193
H	5.437421	-1.222809	3.324566
H	5.700307	-3.704389	1.178564
H	3.952361	-3.884699	1.001688
H	4.677702	-3.690958	2.598890
H	-1.980148	1.176166	2.181664
H	-2.611029	-0.460425	2.330127
H	-0.780099	0.885003	-2.202983
H	-1.487429	-0.712531	-2.350472
H	-2.387818	0.701291	-2.903762
H	-4.146653	1.990022	-2.195727
H	-5.216973	2.149527	-0.837435
H	-6.292460	0.723024	-2.544146
H	-6.030625	-1.645594	-2.228963
H	-4.541827	-1.392148	-1.175342

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	1.429861
O1	C10	1.338071
O2	C10	1.208059
O3	C18	1.212631
C4	C6	1.519217
C4	C5	1.496844
C4	C8	1.510346
C4	C7	1.508184
C5	C6	1.529798
C5	H23	1.084355
C5	C9	1.475670
C6	H24	1.083722
C6	C10	1.473244
C7	H25	1.091883
C7	H27	1.092201
C7	H26	1.086164
C8	H29	1.092172
C8	H28	1.092053
C8	H30	1.090872
C9	C11	1.338197
C9	H31	1.082741
C11	C14	1.499852
C11	C13	1.499134
C12	C16	1.509472
C12	H32	1.092407
C12	C15	1.521308
C13	H35	1.093514
C13	H34	1.092610
C13	H33	1.088227
C14	H38	1.093700
C14	H36	1.093356
C14	H37	1.090013
C15	H40	1.090113
C15	H39	1.092916
C15	C18	1.510696
C16	C17	1.342391
C16	C19	1.482685
C17	C18	1.468069
C17	C20	1.489999
C19	H42	1.092205
C19	H41	1.092804
C19	H43	1.088325
C20	H45	1.094044
C20	H44	1.094242
C20	C21	1.501960
C21	C22	1.327109
C21	H46	1.085994
C22	H48	1.083559
C22	H47	1.082718

Solvation input


CPCM Dielectric	-0.02924487Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-965.42659791	Eh
Nuclear Repulsion	1791.84542229	Eh
Electronic Energy	-2757.27202020	Eh
One Electron Energy	-4870.01536866	Eh
Two Electron Energy	2112.74334847	Eh
Potential Energy	-1926.41069917	Eh
Kinetic Energy	960.98410127	Eh
Virial Ratio	2.00462286
Dispersion correction	-0.022749806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.56183	-20.58211	1.97972
y	-4.05767	4.65330	0.59563
z	-6.42741	5.52175	-0.90567
μ [Debye]			5.73698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42659791	Eh
Final Single Point Energy	-965.44934771
CPCM Dielectric	-0.02924487	Eh
Nuclear Repulsion	1791.84542229	Eh
Dispersion correction	-0.022749806	Eh

Report data

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