GENERAL INFO

Title: Methoprene_CONF536_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349598
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 1.404758
O1 C7 1.428034
O2 C20 1.443177
O2 C19 1.333009
O3 C19 1.212336
C4 C6 1.527357
C4 C5 1.525312
C4 H23 1.093284
C4 H24 1.093177
C5 H26 1.094323
C5 C7 1.535471
C5 H25 1.094645
C6 H28 1.095025
C6 H27 1.095538
C6 C8 1.531271
C7 C11 1.528077
C7 C10 1.524342
C8 C12 1.525428
C8 C9 1.541371
C8 H29 1.095234
C9 H30 1.092836
C9 H31 1.095675
C9 C13 1.491121
C10 H33 1.090586
C10 H34 1.092237
C10 H32 1.091162
C11 H35 1.090999
C11 H37 1.091750
C11 H36 1.092190
C12 H39 1.092331
C12 H38 1.091639
C12 H40 1.091943
C13 C15 1.337524
C13 H41 1.085935
C14 H44 1.095109
C14 H42 1.091204
C14 H43 1.095720
C15 C16 1.461455
C15 H45 1.086987
C16 C18 1.350670
C16 C17 1.495935
C17 H48 1.091822
C17 H47 1.082644
C17 H46 1.091693
C18 C19 1.466310
C18 H49 1.084437
C20 C22 1.516664
C20 C21 1.513639
C20 H50 1.092318
C21 H53 1.090767
C21 H52 1.090188
C21 H51 1.091674
C22 H54 1.091618
C22 H55 1.090816
C22 H56 1.090088

Solvation input

CPCM Dielectric -0.02286630Eh

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 -970.28643106 Eh
Nuclear Repulsion 1831.68464668 Eh
Electronic Energy -2801.97107774 Eh
One Electron Energy -4955.87050184 Eh
Two Electron Energy 2153.89942410 Eh
Potential Energy -1935.88512061 Eh
Kinetic Energy 965.59868955 Eh
Virial Ratio 2.00485475
Dispersion correction -0.025909944 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.13271 18.59590 -1.53681
y 8.71381 -8.26520 0.44860
z 3.59932 -3.77226 -0.17294
μ [Debye] 4.09294

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28643106 Eh
Final Single Point Energy -970.312341
CPCM Dielectric -0.0228663 Eh
Nuclear Repulsion 1831.68464668 Eh
Dispersion correction -0.025909944 Eh

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