GENERAL INFO

Title: Methoprene_CONF108_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349714
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 1.405737
O1 C7 1.428251
O2 C19 1.333667
O2 C20 1.442257
O3 C19 1.212325
C4 H24 1.091211
C4 H23 1.092675
C4 C5 1.524586
C4 C6 1.527026
C5 H26 1.095486
C5 H25 1.094834
C5 C7 1.536240
C6 H27 1.096014
C6 C8 1.535996
C6 H28 1.095304
C7 C10 1.524664
C7 C11 1.529074
C8 H29 1.095020
C8 C9 1.541104
C8 C12 1.525037
C9 H31 1.096846
C9 H30 1.093314
C9 C13 1.490232
C10 H32 1.092230
C10 H33 1.091056
C10 H34 1.090436
C11 H36 1.092022
C11 H37 1.091661
C11 H35 1.091107
C12 H38 1.091404
C12 H40 1.092041
C12 H39 1.091955
C13 H41 1.085843
C13 C15 1.337937
C14 H42 1.095401
C14 H43 1.095417
C14 H44 1.091147
C15 C16 1.459774
C15 H45 1.086709
C16 C17 1.496034
C16 C18 1.350983
C17 H47 1.082886
C17 H46 1.091124
C17 H48 1.092837
C18 C19 1.465471
C18 H49 1.084573
C20 H50 1.092871
C20 C22 1.517000
C20 C21 1.513665
C21 H52 1.090070
C21 H51 1.091659
C21 H53 1.090931
C22 H56 1.091571
C22 H54 1.090852
C22 H55 1.089784

Solvation input

CPCM Dielectric -0.02230696Eh

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 -970.28507328 Eh
Nuclear Repulsion 1919.85559753 Eh
Electronic Energy -2890.14067081 Eh
One Electron Energy -5132.60677244 Eh
Two Electron Energy 2242.46610163 Eh
Potential Energy -1935.88267495 Eh
Kinetic Energy 965.59760167 Eh
Virial Ratio 2.00485448
Dispersion correction -0.028755973 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.78157 14.81374 -0.96782
y 7.48754 -7.88441 -0.39687
z -3.88535 2.51304 -1.37231
μ [Debye] 4.38594

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28507328 Eh
Final Single Point Energy -970.31382925
CPCM Dielectric -0.02230696 Eh
Nuclear Repulsion 1919.85559753 Eh
Dispersion correction -0.028755973 Eh

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