GENERAL INFO

Title: Methoprene_CONF200_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349681
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 1.427190
O1 C14 1.404228
O2 C20 1.442507
O2 C19 1.332927
O3 C19 1.212398
C4 H24 1.092960
C4 H23 1.094444
C4 C5 1.524739
C4 C6 1.524628
C5 H25 1.095486
C5 H26 1.094548
C5 C7 1.536006
C6 H27 1.096996
C6 C8 1.529232
C6 H28 1.095504
C7 C11 1.524287
C7 C10 1.528019
C8 H29 1.097634
C8 C12 1.523718
C8 C9 1.535459
C9 C13 1.491002
C9 H31 1.094397
C9 H30 1.096535
C10 H34 1.090246
C10 H33 1.091142
C10 H32 1.091671
C11 H36 1.091615
C11 H35 1.090279
C11 H37 1.090726
C12 H39 1.092973
C12 H38 1.090470
C12 H40 1.091833
C13 C15 1.337121
C13 H41 1.086725
C14 H42 1.095072
C14 H44 1.090772
C14 H43 1.095235
C15 C16 1.461669
C15 H45 1.086702
C16 C17 1.495142
C16 C18 1.350732
C17 H47 1.082345
C17 H46 1.091518
C17 H48 1.091659
C18 H49 1.083857
C18 C19 1.466604
C20 C21 1.516251
C20 H50 1.092490
C20 C22 1.513811
C21 H53 1.089837
C21 H51 1.091311
C21 H52 1.090613
C22 H56 1.090581
C22 H55 1.090088
C22 H54 1.091010

Solvation input

CPCM Dielectric -0.02281705Eh

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 -970.28944425 Eh
Nuclear Repulsion 1770.07135065 Eh
Electronic Energy -2740.36079490 Eh
One Electron Energy -4832.52749974 Eh
Two Electron Energy 2092.16670484 Eh
Potential Energy -1935.90108357 Eh
Kinetic Energy 965.61163932 Eh
Virial Ratio 2.00484440
Dispersion correction -0.023662614 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -19.19527 18.95844 -0.23682
y 9.38644 -9.70500 -0.31856
z 5.82205 -4.76555 1.05650
μ [Debye] 2.86868

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28944425 Eh
Final Single Point Energy -970.31310687
CPCM Dielectric -0.02281705 Eh
Nuclear Repulsion 1770.07135065 Eh
Dispersion correction -0.023662614 Eh

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