GENERAL INFO

Title: Methoprene_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349623
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 1.404875
O1 C7 1.428396
O2 C20 1.442754
O2 C19 1.333843
O3 C19 1.212639
C4 H24 1.094652
C4 C5 1.526181
C4 H23 1.086983
C4 C6 1.525769
C5 C7 1.534759
C5 H25 1.096126
C5 H26 1.094068
C6 H27 1.096094
C6 H28 1.096649
C6 C8 1.534258
C7 C10 1.527870
C7 C11 1.527777
C8 C9 1.542098
C8 H29 1.097304
C8 C12 1.525700
C9 H31 1.094416
C9 H30 1.096520
C9 C13 1.490440
C10 H32 1.092123
C10 H34 1.091661
C10 H33 1.091103
C11 H36 1.091296
C11 H35 1.091483
C11 H37 1.091659
C12 H38 1.091525
C12 H39 1.093034
C12 H40 1.091719
C13 H41 1.086607
C13 C15 1.336940
C14 H44 1.090442
C14 H42 1.095751
C14 H43 1.095571
C15 H45 1.086813
C15 C16 1.459759
C16 C17 1.495875
C16 C18 1.351180
C17 H46 1.092532
C17 H48 1.091036
C17 H47 1.082731
C18 C19 1.465796
C18 H49 1.084159
C20 C22 1.515834
C20 H50 1.092388
C20 C21 1.513806
C21 H53 1.090227
C21 H52 1.091498
C21 H51 1.091386
C22 H56 1.090767
C22 H54 1.090199
C22 H55 1.091508

Solvation input

CPCM Dielectric -0.02218754Eh

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 -970.28544773 Eh
Nuclear Repulsion 1935.11775233 Eh
Electronic Energy -2905.40320006 Eh
One Electron Energy -5163.28005841 Eh
Two Electron Energy 2257.87685835 Eh
Potential Energy -1935.88033000 Eh
Kinetic Energy 965.59488227 Eh
Virial Ratio 2.00485770
Dispersion correction -0.028636140 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -13.67607 12.87225 -0.80382
y 8.21607 -7.73937 0.47670
z 2.18406 -1.98711 0.19695
μ [Debye] 2.42758

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28544773 Eh
Final Single Point Energy -970.31408387
CPCM Dielectric -0.02218754 Eh
Nuclear Repulsion 1935.11775233 Eh
Dispersion correction -0.028636140 Eh

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