GENERAL INFO

Title: Methoprene_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349682
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 1.405620
O1 C7 1.428447
O2 C19 1.333505
O2 C20 1.442146
O3 C19 1.212619
C4 H23 1.090935
C4 C5 1.523696
C4 H24 1.094027
C4 C6 1.525986
C5 H25 1.095743
C5 H26 1.094821
C5 C7 1.536055
C6 H28 1.096621
C6 H27 1.095391
C6 C8 1.535143
C7 C11 1.524646
C7 C10 1.528459
C8 H29 1.097038
C8 C9 1.539358
C8 C12 1.524548
C9 H30 1.096495
C9 C13 1.489088
C9 H31 1.094621
C10 H33 1.091830
C10 H34 1.091578
C10 H32 1.090846
C11 H37 1.092167
C11 H35 1.091042
C11 H36 1.090593
C12 H38 1.091428
C12 H39 1.093042
C12 H40 1.091981
C13 H41 1.086407
C13 C15 1.337751
C14 H43 1.095332
C14 H42 1.095274
C14 H44 1.091002
C15 C16 1.460074
C15 H45 1.086710
C16 C18 1.351284
C16 C17 1.495719
C17 H47 1.082665
C17 H48 1.091103
C17 H46 1.092704
C18 C19 1.465521
C18 H49 1.084354
C20 C21 1.516843
C20 H50 1.092548
C20 C22 1.513165
C21 H53 1.091537
C21 H51 1.090810
C21 H52 1.089973
C22 H54 1.090064
C22 H55 1.090830
C22 H56 1.091550

Solvation input

CPCM Dielectric -0.02207993Eh

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 -970.28744465 Eh
Nuclear Repulsion 1911.25583461 Eh
Electronic Energy -2881.54327926 Eh
One Electron Energy -5115.36907776 Eh
Two Electron Energy 2233.82579850 Eh
Potential Energy -1935.88919043 Eh
Kinetic Energy 965.60174578 Eh
Virial Ratio 2.00485262
Dispersion correction -0.028231226 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.17229 15.21659 -0.95569
y 6.46804 -6.88004 -0.41200
z 6.83335 -5.56010 1.27325
μ [Debye] 4.17989

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28744465 Eh
Final Single Point Energy -970.31567587
CPCM Dielectric -0.02207993 Eh
Nuclear Repulsion 1911.25583461 Eh
Dispersion correction -0.028231226 Eh

Report data Creative Commons License
This HTML file Creative Commons License