Allethrin_RR_CONF71_octanol

Title:	Allethrin_RR_CONF71_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453548
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_CONF71_octanol
O	-0.113414	0.762539	-0.284029
O	1.064677	0.485832	-2.160066
O	-3.531636	-2.279286	-1.025853
C	3.417151	1.716108	-0.467650
C	3.506083	0.231611	-0.422173
C	2.186347	0.906602	-0.083458
C	4.024219	2.517874	0.659045
C	3.498039	2.415308	-1.801877
C	4.249189	-0.497109	0.638487
C	1.030332	0.706931	-0.971801
C	3.845385	-1.642958	1.192712
C	-1.330399	0.523332	-0.996527
C	4.643975	-2.322092	2.262322
C	2.563191	-2.324519	0.819614
C	-1.555516	-0.935972	-1.360006
C	-2.465271	0.875514	-0.073327
C	-3.373855	-0.119467	0.024896
C	-2.922329	-1.256337	-0.802513
C	-2.498382	2.217921	0.555150
C	-4.612792	-0.073200	0.786962
C	-5.435162	-1.094540	1.047380
C	-6.682257	-0.962063	1.849741
H	3.507717	-0.245003	-1.400385
H	1.933882	0.940730	0.970323
H	5.087011	2.692221	0.477296
H	3.541151	3.493553	0.740319
H	3.929799	2.023428	1.626128
H	3.155171	1.800079	-2.630650
H	2.914090	3.338108	-1.801425
H	4.535956	2.686594	-2.006855
H	5.191521	-0.064078	0.963429
H	-1.364930	1.167789	-1.880786
H	5.533633	-1.755420	2.537870
H	4.043669	-2.466934	3.164772
H	4.962994	-3.317761	1.942814
H	2.706787	-3.404497	0.739522
H	1.803198	-2.170705	1.591568
H	2.148725	-1.975609	-0.125092
H	-0.821189	-1.590081	-0.881807
H	-1.517482	-1.130042	-2.431665
H	-1.631954	2.367659	1.202811
H	-3.391955	2.387552	1.150870
H	-2.449122	2.994380	-0.212777
H	-4.877141	0.899079	1.192930
H	-5.214382	-2.087224	0.675615
H	-7.556629	-1.256608	1.263837
H	-6.659726	-1.626987	2.716823
H	-6.839437	0.056087	2.206098

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	1.335769
O1	C12	1.430359
O2	C10	1.209148
O3	C18	1.211429
C4	C5	1.487854
C4	C6	1.522426
C4	C8	1.508504
C4	C7	1.510232
C5	C6	1.520541
C5	H23	1.088146
C5	C9	1.486014
C6	H24	1.084139
C6	C10	1.471527
C7	H27	1.090248
C7	H25	1.092225
C7	H26	1.091746
C8	H30	1.092192
C8	H29	1.092042
C8	H28	1.087626
C9	H31	1.086781
C9	C11	1.335362
C11	C13	1.497676
C11	C14	1.499249
C12	H32	1.094729
C12	C16	1.504747
C12	C15	1.520646
C13	H33	1.090200
C13	H35	1.093259
C13	H34	1.093509
C14	H37	1.094149
C14	H36	1.092423
C14	H38	1.089032
C15	H40	1.089754
C15	H39	1.093512
C15	C18	1.510500
C16	C19	1.482611
C16	C17	1.350985
C17	C18	1.476806
C17	C20	1.455284
C19	H43	1.093173
C19	H41	1.092055
C19	H42	1.087258
C20	C21	1.336879
C20	H44	1.086286
C21	H45	1.082762
C21	C22	1.488818
C22	H48	1.090103
C22	H47	1.092915
C22	H46	1.092962

Solvation input


CPCM Dielectric	-0.02694565Eh
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	-965.43601460	Eh
Nuclear Repulsion	1787.68575512	Eh
Electronic Energy	-2753.12176972	Eh
One Electron Energy	-4861.83352647	Eh
Two Electron Energy	2108.71175674	Eh
Potential Energy	-1926.42634842	Eh
Kinetic Energy	960.99033382	Eh
Virial Ratio	2.00462615
Dispersion correction	-0.021972809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.12716	-11.43570	0.69146
y	3.67871	-1.98710	1.69161
z	11.76395	-10.18226	1.58169
μ [Debye]			6.14326

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.4360146	Eh
Final Single Point Energy	-965.45798741
CPCM Dielectric	-0.02694565	Eh
Nuclear Repulsion	1787.68575512	Eh
Dispersion correction	-0.021972809	Eh

Report data

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