Allethrin_RR_CONF182_octanol

Title:	Allethrin_RR_CONF182_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453520
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_RR_CONF182_octanol
O	-0.196244	0.607108	-0.372079
O	1.088264	0.386256	-2.184159
O	-3.422763	-2.607684	-1.174214
C	3.252283	1.791001	-0.379485
C	3.462801	0.317647	-0.355428
C	2.080673	0.873451	-0.057611
C	3.745311	2.617283	0.784450
C	3.319537	2.523002	-1.696947
C	4.230733	-0.363120	0.719516
C	0.982513	0.606249	-0.999887
C	3.905800	-1.540617	1.259469
C	-1.360706	0.303607	-1.146079
C	4.738334	-2.163034	2.338117
C	2.691262	-2.321835	0.858054
C	-1.497543	-1.170107	-1.504686
C	-2.551830	0.617357	-0.280962
C	-3.390695	-0.432741	-0.181089
C	-2.858696	-1.553761	-0.975746
C	-2.700490	1.975248	0.295288
C	-4.662218	-0.560892	0.516387
C	-4.987081	0.039088	1.664103
C	-6.295700	-0.123398	2.355303
H	3.541128	-0.138132	-1.340331
H	1.782483	0.867737	0.984686
H	3.178977	3.547338	0.861980
H	3.653371	2.096430	1.737848
H	4.796238	2.883050	0.651014
H	3.061192	1.898382	-2.548820
H	2.656460	3.390670	-1.700817
H	4.335782	2.888507	-1.858920
H	5.131333	0.136325	1.066757
H	-1.378833	0.938336	-2.037540
H	5.137924	-3.129087	2.018256
H	5.577805	-1.531483	2.629410
H	4.138539	-2.359051	3.231134
H	2.936672	-3.378716	0.729217
H	1.925914	-2.276787	1.638650
H	2.240190	-1.971750	-0.069123
H	-0.740525	-1.783523	-1.008468
H	-1.423838	-1.364857	-2.574663
H	-2.181095	2.055835	1.253485
H	-3.746395	2.226252	0.471848
H	-2.267806	2.728511	-0.364714
H	-5.380286	-1.238815	0.062298
H	-4.262555	0.676750	2.161189
H	-6.961361	-0.800389	1.819901
H	-6.156592	-0.509883	3.367758
H	-6.803062	0.838674	2.462098

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	1.430790
O1	C10	1.335519
O2	C10	1.209165
O3	C18	1.211740
C4	C5	1.488512
C4	C8	1.508660
C4	C6	1.522554
C4	C7	1.510153
C5	C6	1.519174
C5	H23	1.088073
C5	C9	1.486159
C6	H24	1.084128
C6	C10	1.471474
C7	H26	1.090279
C7	H27	1.092193
C7	H25	1.091672
C8	H30	1.092055
C8	H29	1.092032
C8	H28	1.087465
C9	H31	1.086785
C9	C11	1.335526
C11	C13	1.497998
C11	C14	1.498846
C12	C16	1.505205
C12	H32	1.094492
C12	C15	1.522878
C13	H34	1.090147
C13	H33	1.093271
C13	H35	1.093461
C14	H36	1.092622
C14	H38	1.088891
C14	H37	1.094128
C15	H40	1.090051
C15	H39	1.093429
C15	C18	1.509869
C16	C19	1.482576
C16	C17	1.347730
C17	C18	1.473495
C17	C20	1.455907
C19	H42	1.089997
C19	H41	1.092889
C19	H43	1.090974
C20	H44	1.086921
C20	C21	1.335202
C21	C22	1.488839
C21	H45	1.085654
C22	H47	1.092606
C22	H46	1.089989
C22	H48	1.092888

Solvation input


CPCM Dielectric	-0.02805688Eh
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	-965.43587162	Eh
Nuclear Repulsion	1790.61008503	Eh
Electronic Energy	-2756.04595665	Eh
One Electron Energy	-4867.54723904	Eh
Two Electron Energy	2111.50128239	Eh
Potential Energy	-1926.43275057	Eh
Kinetic Energy	960.99687894	Eh
Virial Ratio	2.00461915
Dispersion correction	-0.022179427	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.15094	-11.57254	0.57840
y	6.40270	-4.42869	1.97402
z	13.33868	-11.61848	1.72020
μ [Debye]			6.81580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.43587162	Eh
Final Single Point Energy	-965.45805105
CPCM Dielectric	-0.02805688	Eh
Nuclear Repulsion	1790.61008503	Eh
Dispersion correction	-0.022179427	Eh

Report data

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