GENERAL INFO

Title: Methoprene_CONF175_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349695
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C19H34O3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C14 1.404442
O1 C7 1.427920
O2 C20 1.442265
O2 C19 1.333127
O3 C19 1.212455
C4 H23 1.090723
C4 H24 1.094229
C4 C5 1.525017
C4 C6 1.524095
C5 C7 1.533068
C5 H25 1.096512
C5 H26 1.093980
C6 H28 1.095343
C6 H27 1.094984
C6 C8 1.529228
C7 C10 1.527949
C7 C11 1.527981
C8 C9 1.543761
C8 H29 1.096220
C8 C12 1.524680
C9 C13 1.493099
C9 H30 1.091651
C9 H31 1.094537
C10 H32 1.091393
C10 H34 1.090971
C10 H33 1.092195
C11 H37 1.091249
C11 H35 1.090975
C11 H36 1.091017
C12 H40 1.092080
C12 H38 1.091599
C12 H39 1.092638
C13 H41 1.085643
C13 C15 1.338005
C14 H44 1.095129
C14 H42 1.091215
C14 H43 1.095373
C15 C16 1.461264
C15 H45 1.087221
C16 C18 1.351040
C16 C17 1.495857
C17 H47 1.082953
C17 H48 1.092126
C17 H46 1.091452
C18 C19 1.466943
C18 H49 1.084711
C20 C22 1.513368
C20 H50 1.092520
C20 C21 1.516915
C21 H53 1.090623
C21 H51 1.090133
C21 H52 1.091601
C22 H54 1.091414
C22 H55 1.090073
C22 H56 1.090822

Solvation input

CPCM Dielectric -0.02149040Eh

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 -970.28699318 Eh
Nuclear Repulsion 1875.25571649 Eh
Electronic Energy -2845.54270967 Eh
One Electron Energy -5043.63127650 Eh
Two Electron Energy 2198.08856684 Eh
Potential Energy -1935.88791762 Eh
Kinetic Energy 965.60092444 Eh
Virial Ratio 2.00485301
Dispersion correction -0.025652979 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.16252 13.97735 -1.18517
y 10.49064 -9.29525 1.19538
z 1.48069 -1.73955 -0.25886
μ [Debye] 4.32896

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28699318 Eh
Final Single Point Energy -970.31264616
CPCM Dielectric -0.0214904 Eh
Nuclear Repulsion 1875.25571649 Eh
Dispersion correction -0.025652979 Eh

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