GENERAL INFO

Title: Methoprene_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349718
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 C7 1.427428
O1 C14 1.404412
O2 C20 1.441949
O2 C19 1.333110
O3 C19 1.212405
C4 H24 1.092334
C4 H23 1.093284
C4 C5 1.524712
C4 C6 1.526353
C5 C7 1.533855
C5 H26 1.093489
C5 H25 1.096504
C6 H28 1.096107
C6 H27 1.095810
C6 C8 1.531377
C7 C10 1.528631
C7 C11 1.527217
C8 C12 1.525922
C8 H29 1.096433
C8 C9 1.540921
C9 H31 1.094407
C9 C13 1.490608
C9 H30 1.096906
C10 H33 1.091599
C10 H32 1.091274
C10 H34 1.092234
C11 H36 1.091284
C11 H37 1.090789
C11 H35 1.091829
C12 H38 1.092982
C12 H40 1.091691
C12 H39 1.091678
C13 H41 1.086493
C13 C15 1.336999
C14 H43 1.095299
C14 H42 1.091035
C14 H44 1.095117
C15 H45 1.086601
C15 C16 1.460138
C16 C17 1.495485
C16 C18 1.351044
C17 H47 1.082516
C17 H48 1.091472
C17 H46 1.092463
C18 H49 1.084138
C18 C19 1.466016
C20 H50 1.092749
C20 C21 1.513607
C20 C22 1.516648
C21 H52 1.090181
C21 H51 1.091476
C21 H53 1.090787
C22 H55 1.090693
C22 H54 1.091546
C22 H56 1.090008

Solvation input

CPCM Dielectric -0.02232877Eh

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 -970.28463400 Eh
Nuclear Repulsion 1896.56592249 Eh
Electronic Energy -2866.85055649 Eh
One Electron Energy -5085.63209722 Eh
Two Electron Energy 2218.78154073 Eh
Potential Energy -1935.88863065 Eh
Kinetic Energy 965.60399665 Eh
Virial Ratio 2.00484737
Dispersion correction -0.027983832 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.05832 11.93929 -0.11903
y 3.92080 -4.19261 -0.27181
z 2.29474 -1.87830 0.41644
μ [Debye] 1.29973

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.284634 Eh
Final Single Point Energy -970.31261783
CPCM Dielectric -0.02232877 Eh
Nuclear Repulsion 1896.56592249 Eh
Dispersion correction -0.027983832 Eh

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