GENERAL INFO

Title: Methoprene_CONF187_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349692
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 1.427055
O1 C14 1.404547
O2 C20 1.442406
O2 C19 1.333140
O3 C19 1.212244
C4 H23 1.094520
C4 C5 1.524966
C4 H24 1.092975
C4 C6 1.524683
C5 H25 1.095533
C5 H26 1.094651
C5 C7 1.535864
C6 H27 1.097035
C6 C8 1.529062
C6 H28 1.095336
C7 C11 1.524464
C7 C10 1.528273
C8 C12 1.523740
C8 H29 1.097683
C8 C9 1.536229
C9 C13 1.490793
C9 H31 1.094589
C9 H30 1.096542
C10 H32 1.090889
C10 H34 1.091610
C10 H33 1.092130
C11 H37 1.092018
C11 H36 1.090501
C11 H35 1.091140
C12 H40 1.093083
C12 H39 1.090594
C12 H38 1.091901
C13 C15 1.337010
C13 H41 1.086882
C14 H43 1.095368
C14 H42 1.091033
C14 H44 1.095430
C15 C16 1.461375
C15 H45 1.086760
C16 C17 1.495578
C16 C18 1.350619
C17 H47 1.082551
C17 H46 1.091721
C17 H48 1.091802
C18 H49 1.084104
C18 C19 1.466453
C20 C21 1.516424
C20 H50 1.092525
C20 C22 1.513728
C21 H53 1.090043
C21 H51 1.091568
C21 H52 1.090737
C22 H56 1.090721
C22 H55 1.090176
C22 H54 1.091416

Solvation input

CPCM Dielectric -0.02276000Eh

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 -970.28947239 Eh
Nuclear Repulsion 1773.80907427 Eh
Electronic Energy -2744.09854666 Eh
One Electron Energy -4840.00551027 Eh
Two Electron Energy 2095.90696361 Eh
Potential Energy -1935.89317931 Eh
Kinetic Energy 965.60370692 Eh
Virial Ratio 2.00485268
Dispersion correction -0.023714456 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.89530 18.66409 -0.23121
y 9.58532 -9.88584 -0.30052
z 5.82501 -4.77708 1.04793
μ [Debye] 2.83262

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28947239 Eh
Final Single Point Energy -970.31318685
CPCM Dielectric -0.02276 Eh
Nuclear Repulsion 1773.80907427 Eh
Dispersion correction -0.023714456 Eh

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