Allethrin_CONF28_octanol

Title:	Allethrin_CONF28_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453347
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_CONF28_octanol
O	0.062857	1.460335	-0.672215
O	0.254521	-0.768324	-0.621678
O	4.640283	0.267298	-1.175055
C	-2.590234	-0.597673	-1.995938
C	-2.722487	-0.953038	-0.556630
C	-1.887679	0.253861	-0.945389
C	-1.796750	-1.501155	-2.906666
C	-3.745654	0.081226	-2.692052
C	-3.987468	-0.772741	0.201910
C	-0.430109	0.221006	-0.737413
C	-4.061808	-0.473221	1.501337
C	1.450988	1.673418	-0.420806
C	-5.380328	-0.339933	2.199468
C	-2.858296	-0.239038	2.360973
C	2.424219	1.204135	-1.497617
C	1.962811	1.068765	0.861804
C	3.196513	0.562292	0.705588
C	3.576626	0.620574	-0.709771
C	1.168376	1.141090	2.111218
C	4.099991	-0.001805	1.747742
C	3.928152	-1.469226	2.011512
C	3.016873	-2.267865	1.470817
H	-2.121952	-1.807370	-0.251572
H	-2.339491	1.224363	-0.773969
H	-1.324955	-0.933878	-3.711602
H	-1.020017	-2.058850	-2.387614
H	-2.464650	-2.230994	-3.369117
H	-4.463476	-0.656440	-3.057250
H	-4.280766	0.772607	-2.040824
H	-3.392332	0.649146	-3.554795
H	-4.912339	-0.929339	-0.346639
H	1.506819	2.760253	-0.319495
H	-5.493098	0.654776	2.639166
H	-6.221800	-0.508186	1.527378
H	-5.460828	-1.051962	3.025127
H	-2.878880	-0.888578	3.239939
H	-1.917175	-0.413987	1.842137
H	-2.846610	0.787294	2.738797
H	2.768351	2.015205	-2.140344
H	2.000691	0.435762	-2.146640
H	0.644070	2.094046	2.199500
H	1.786875	1.001226	2.996827
H	0.406527	0.356161	2.124024
H	5.140808	0.177618	1.460193
H	3.970072	0.536006	2.692125
H	4.633401	-1.883780	2.725928
H	2.974332	-3.316677	1.736307
H	2.282408	-1.919414	0.755298

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	1.335366
O1	C12	1.426716
O2	C10	1.208671
O3	C18	1.213532
C4	C5	1.488416
C4	C7	1.508417
C4	C6	1.523925
C4	C8	1.510124
C5	C9	1.485957
C5	H23	1.087927
C5	C6	1.518105
C6	C10	1.472699
C6	H24	1.084155
C7	H25	1.091932
C7	H26	1.088004
C7	H27	1.092070
C8	H30	1.091648
C8	H29	1.090161
C8	H28	1.092149
C9	H31	1.086653
C9	C11	1.335571
C11	C14	1.497417
C11	C13	1.497881
C12	H32	1.092974
C12	C15	1.525427
C12	C16	1.507533
C13	H34	1.089995
C13	H33	1.093388
C13	H35	1.093242
C14	H38	1.093730
C14	H37	1.088810
C14	H36	1.093118
C15	H39	1.090578
C15	C18	1.513039
C15	H40	1.091331
C16	C17	1.342736
C16	C19	1.482361
C17	C18	1.466671
C17	C20	1.490155
C19	H42	1.089223
C19	H41	1.091245
C19	H43	1.093934
C20	H45	1.094522
C20	C21	1.500809
C20	H44	1.094613
C21	C22	1.326878
C21	H46	1.086104
C22	H47	1.082729
C22	H48	1.082970

Solvation input


CPCM Dielectric	-0.02986950Eh
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	-965.42538516	Eh
Nuclear Repulsion	1857.19788231	Eh
Electronic Energy	-2822.62326747	Eh
One Electron Energy	-5001.01932092	Eh
Two Electron Energy	2178.39605345	Eh
Potential Energy	-1926.41166049	Eh
Kinetic Energy	960.98627534	Eh
Virial Ratio	2.00461933
Dispersion correction	-0.025166199	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.56147	19.19580	-2.36567
y	-3.88864	5.40834	1.51971
z	7.03865	-5.86126	1.17739
μ [Debye]			7.74817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42538516	Eh
Final Single Point Energy	-965.45055136
CPCM Dielectric	-0.0298695	Eh
Nuclear Repulsion	1857.19788231	Eh
Dispersion correction	-0.025166199	Eh

Report data

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