GENERAL INFO

Title: Methoprene_CONF417_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349622
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 1.427583
O1 C14 1.404222
O2 C20 1.442865
O2 C19 1.332759
O3 C19 1.212232
C4 C5 1.524345
C4 H24 1.092868
C4 H23 1.094384
C4 C6 1.524442
C5 H25 1.094641
C5 C7 1.536156
C5 H26 1.095549
C6 H28 1.096126
C6 C8 1.528464
C6 H27 1.095786
C7 C11 1.528318
C7 C10 1.524351
C8 C9 1.540819
C8 H29 1.096277
C8 C12 1.524917
C9 C13 1.491135
C9 H30 1.093295
C9 H31 1.095424
C10 H34 1.090594
C10 H32 1.091913
C10 H33 1.090879
C11 H37 1.090697
C11 H36 1.091447
C11 H35 1.091930
C12 H38 1.092457
C12 H40 1.090503
C12 H39 1.092198
C13 C15 1.337400
C13 H41 1.085653
C14 H44 1.095346
C14 H43 1.095429
C14 H42 1.090755
C15 H45 1.086744
C15 C16 1.461322
C16 C18 1.350817
C16 C17 1.495534
C17 H46 1.082472
C17 H47 1.091762
C17 H48 1.091535
C18 H49 1.084110
C18 C19 1.466231
C20 C21 1.513753
C20 C22 1.516353
C20 H50 1.092597
C21 H52 1.091374
C21 H53 1.090222
C21 H51 1.090677
C22 H54 1.091438
C22 H56 1.089979
C22 H55 1.090647

Solvation input

CPCM Dielectric -0.02271889Eh

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 -970.28840489 Eh
Nuclear Repulsion 1782.13499034 Eh
Electronic Energy -2752.42339523 Eh
One Electron Energy -4856.69261106 Eh
Two Electron Energy 2104.26921583 Eh
Potential Energy -1935.89818673 Eh
Kinetic Energy 965.60978184 Eh
Virial Ratio 2.00484525
Dispersion correction -0.024115157 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.75005 16.60080 -0.14925
y 12.56799 -12.30964 0.25835
z -0.73564 -0.24504 -0.98069
μ [Debye] 2.60551

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28840489 Eh
Final Single Point Energy -970.31252005
CPCM Dielectric -0.02271889 Eh
Nuclear Repulsion 1782.13499034 Eh
Dispersion correction -0.024115157 Eh

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