Allethrin_RR_CONF99_water

Title:	Allethrin_RR_CONF99_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/453613
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_CONF99_water
O	-0.058815	-0.313348	-0.062382
O	0.906530	0.630936	-1.853202
O	-3.888490	-2.870472	0.098171
C	2.767841	1.866849	0.358666
C	3.469136	0.741490	-0.320005
C	2.075667	0.515231	0.231117
C	3.173974	2.242808	1.762618
C	2.292844	3.044257	-0.458314
C	4.624002	0.040663	0.300157
C	0.947809	0.307171	-0.687728
C	4.839537	-1.276418	0.250032
C	-1.260463	-0.619347	-0.773119
C	6.036251	-1.896792	0.902934
C	3.925229	-2.239750	-0.442031
C	-1.688113	-2.054061	-0.506986
C	-2.393644	0.234400	-0.260138
C	-3.466651	-0.515193	0.067232
C	-3.130167	-1.938819	-0.086876
C	-2.256138	1.708808	-0.210353
C	-4.786241	-0.109166	0.533495
C	-5.446244	0.983898	0.144014
C	-6.792529	1.375030	0.644993
H	3.502495	0.822806	-1.404163
H	2.012385	-0.051537	1.152884
H	3.453680	1.377771	2.363746
H	4.024833	2.926718	1.744964
H	2.354651	2.750412	2.274660
H	2.167042	2.812107	-1.513077
H	1.344229	3.429969	-0.080126
H	3.023656	3.851570	-0.390540
H	5.349671	0.663641	0.816211
H	-1.119608	-0.436504	-1.840402
H	5.732249	-2.646757	1.637724
H	6.657226	-2.417905	0.170059
H	6.658056	-1.159352	1.409927
H	3.100755	-1.757446	-0.963124
H	4.479842	-2.831567	-1.174512
H	3.503269	-2.952868	0.270960
H	-1.111056	-2.493974	0.309966
H	-1.580286	-2.707460	-1.372633
H	-2.388399	2.136299	-1.207546
H	-1.264710	2.008234	0.131860
H	-2.995920	2.164539	0.445155
H	-5.265420	-0.782601	1.239100
H	-5.004706	1.639714	-0.600006
H	-7.187317	0.655200	1.361427
H	-6.757230	2.353696	1.128711
H	-7.504317	1.465585	-0.178137

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	1.337682
O1	C12	1.429245
O2	C10	1.210313
O3	C18	1.215431
C4	C6	1.523891
C4	C7	1.509096
C4	C8	1.509758
C4	C5	1.489578
C5	C6	1.515482
C5	H23	1.087715
C5	C9	1.486430
C6	H24	1.083921
C6	C10	1.469568
C7	H25	1.089899
C7	H27	1.091393
C7	H26	1.091790
C8	H29	1.091637
C8	H30	1.091070
C8	H28	1.087311
C9	C11	1.335541
C9	H31	1.086742
C11	C14	1.497638
C11	C13	1.497755
C12	H32	1.091955
C12	C16	1.508686
C12	C15	1.520564
C13	H33	1.093060
C13	H35	1.089725
C13	H34	1.092829
C14	H38	1.093135
C14	H37	1.092873
C14	H36	1.088077
C15	H40	1.089909
C15	C18	1.506417
C15	H39	1.092670
C16	C17	1.349224
C16	C19	1.481643
C17	C20	1.457250
C17	C18	1.470946
C19	H42	1.090731
C19	H41	1.092994
C19	H43	1.088420
C20	H44	1.086741
C20	C21	1.334949
C21	C22	1.488774
C21	H45	1.085641
C22	H47	1.092253
C22	H46	1.089629
C22	H48	1.091964

Solvation input


CPCM Dielectric	-0.03451196Eh
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	-965.42358626	Eh
Nuclear Repulsion	1783.09670067	Eh
Electronic Energy	-2748.52028692	Eh
One Electron Energy	-4852.39235690	Eh
Two Electron Energy	2103.87206998	Eh
Potential Energy	-1926.43151920	Eh
Kinetic Energy	961.00793295	Eh
Virial Ratio	2.00459481
Dispersion correction	-0.022272240	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.04982	-12.91866	1.13116
y	10.19258	-8.50205	1.69053
z	5.82734	-5.17183	0.65551
μ [Debye]			5.43202

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-965.42358626	Eh
Final Single Point Energy	-965.4458585
CPCM Dielectric	-0.03451196	Eh
Nuclear Repulsion	1783.09670067	Eh
Dispersion correction	-0.022272240	Eh

Report data

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