GENERAL INFO

Title: Methoprene_CONF426_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349619
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 1.404999
O1 C7 1.427235
O2 C20 1.442999
O2 C19 1.332899
O3 C19 1.212296
C4 C5 1.523545
C4 H23 1.093998
C4 C6 1.524803
C4 H24 1.092462
C5 C7 1.536719
C5 H26 1.095492
C5 H25 1.094640
C6 H28 1.095751
C6 H27 1.095672
C6 C8 1.530261
C7 C10 1.524411
C7 C11 1.528500
C8 C9 1.539326
C8 C12 1.524011
C8 H29 1.096327
C9 C13 1.491093
C9 H31 1.093239
C9 H30 1.095938
C10 H34 1.091935
C10 H33 1.090521
C10 H32 1.090818
C11 H36 1.091874
C11 H35 1.090726
C11 H37 1.091458
C12 H39 1.090299
C12 H38 1.091835
C12 H40 1.092271
C13 H41 1.085613
C13 C15 1.337435
C14 H43 1.090758
C14 H42 1.095229
C14 H44 1.095331
C15 H45 1.086756
C15 C16 1.461754
C16 C17 1.495169
C16 C18 1.350712
C17 H46 1.082465
C17 H47 1.091781
C17 H48 1.091600
C18 C19 1.466778
C18 H49 1.084105
C20 H50 1.092545
C20 C22 1.513997
C20 C21 1.516669
C21 H51 1.091322
C21 H52 1.090669
C21 H53 1.090003
C22 H56 1.091412
C22 H54 1.090153
C22 H55 1.090675

Solvation input

CPCM Dielectric -0.02298769Eh

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 -970.28850265 Eh
Nuclear Repulsion 1749.55002074 Eh
Electronic Energy -2719.83852339 Eh
One Electron Energy -4791.46844849 Eh
Two Electron Energy 2071.62992511 Eh
Potential Energy -1935.89638493 Eh
Kinetic Energy 965.60788228 Eh
Virial Ratio 2.00484733
Dispersion correction -0.023904893 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.71372 20.17913 -0.53459
y 10.01075 -10.45388 -0.44312
z 2.29939 -2.42717 -0.12779
μ [Debye] 1.79458

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28850265 Eh
Final Single Point Energy -970.31240754
CPCM Dielectric -0.02298769 Eh
Nuclear Repulsion 1749.55002074 Eh
Dispersion correction -0.023904893 Eh

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