GENERAL INFO

Title: Methoprene_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349721
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 1.405671
O1 C7 1.428842
O2 C19 1.332888
O2 C20 1.443057
O3 C19 1.212928
C4 H23 1.090991
C4 C5 1.524148
C4 H24 1.093867
C4 C6 1.526781
C5 H25 1.095531
C5 H26 1.094699
C5 C7 1.536513
C6 H28 1.096316
C6 H27 1.095320
C6 C8 1.535390
C7 C11 1.524837
C7 C10 1.528986
C8 C12 1.524909
C8 H29 1.096941
C8 C9 1.539673
C9 H30 1.096321
C9 C13 1.488447
C9 H31 1.094396
C10 H34 1.092250
C10 H32 1.091544
C10 H33 1.091069
C11 H35 1.092070
C11 H36 1.090843
C11 H37 1.090457
C12 H38 1.091249
C12 H39 1.092895
C12 H40 1.092005
C13 H41 1.086235
C13 C15 1.337656
C14 H43 1.095340
C14 H42 1.095158
C14 H44 1.090736
C15 C16 1.460337
C15 H45 1.086637
C16 C18 1.351154
C16 C17 1.495373
C17 H46 1.091011
C17 H48 1.082246
C17 H47 1.092766
C18 H49 1.084321
C18 C19 1.465648
C20 C21 1.517297
C20 H50 1.092803
C20 C22 1.513559
C21 H52 1.091496
C21 H53 1.090889
C21 H51 1.089727
C22 H54 1.090094
C22 H56 1.091629
C22 H55 1.090780

Solvation input

CPCM Dielectric -0.02209207Eh

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 -970.28740352 Eh
Nuclear Repulsion 1913.24081534 Eh
Electronic Energy -2883.52821886 Eh
One Electron Energy -5119.33164801 Eh
Two Electron Energy 2235.80342916 Eh
Potential Energy -1935.88560769 Eh
Kinetic Energy 965.59820418 Eh
Virial Ratio 2.00485626
Dispersion correction -0.028289597 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -16.09111 15.15053 -0.94058
y 6.67651 -7.06742 -0.39090
z 6.98787 -5.69458 1.29329
μ [Debye] 4.18440

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28740352 Eh
Final Single Point Energy -970.31569311
CPCM Dielectric -0.02209207 Eh
Nuclear Repulsion 1913.24081534 Eh
Dispersion correction -0.028289597 Eh

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