GENERAL INFO

Title: Methoprene_CONF666_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349575
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 1.426744
O1 C14 1.404614
O2 C20 1.442081
O2 C19 1.333163
O3 C19 1.212340
C4 H23 1.094359
C4 H24 1.092100
C4 C6 1.525311
C4 C5 1.525236
C5 H25 1.094292
C5 H26 1.096209
C5 C7 1.533844
C6 H28 1.095666
C6 H27 1.096626
C6 C8 1.530477
C7 C11 1.528626
C7 C10 1.528518
C8 C9 1.539439
C8 C12 1.524859
C8 H29 1.096993
C9 H31 1.093112
C9 C13 1.492848
C9 H30 1.095556
C10 H32 1.091471
C10 H34 1.091234
C10 H33 1.091076
C11 H37 1.092107
C11 H36 1.091490
C11 H35 1.091042
C12 H39 1.093446
C12 H38 1.090523
C12 H40 1.091361
C13 H41 1.085272
C13 C15 1.337291
C14 H43 1.095402
C14 H44 1.091048
C14 H42 1.095134
C15 H45 1.087021
C15 C16 1.461519
C16 C18 1.350736
C16 C17 1.496066
C17 H48 1.083040
C17 H46 1.091743
C17 H47 1.092014
C18 C19 1.466718
C18 H49 1.084312
C20 C22 1.513636
C20 C21 1.516548
C20 H50 1.092577
C21 H53 1.091652
C21 H51 1.090673
C21 H52 1.089919
C22 H54 1.091656
C22 H55 1.090019
C22 H56 1.090812

Solvation input

CPCM Dielectric -0.02228248Eh

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 -970.28793015 Eh
Nuclear Repulsion 1719.28764925 Eh
Electronic Energy -2689.57557940 Eh
One Electron Energy -4731.23607516 Eh
Two Electron Energy 2041.66049576 Eh
Potential Energy -1935.88122678 Eh
Kinetic Energy 965.59329662 Eh
Virial Ratio 2.00486192
Dispersion correction -0.023049544 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -22.62471 21.83927 -0.78544
y 16.76900 -15.65566 1.11334
z 2.57582 -1.53606 1.03976
μ [Debye] 4.35646

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28793015 Eh
Final Single Point Energy -970.3109797
CPCM Dielectric -0.02228248 Eh
Nuclear Repulsion 1719.28764925 Eh
Dispersion correction -0.023049544 Eh

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