GENERAL INFO

Title: Methoprene_CONF616_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349584
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 1.404923
O1 C7 1.430673
O2 C20 1.442996
O2 C19 1.333183
O3 C19 1.212509
C4 H24 1.092421
C4 C6 1.525550
C4 H23 1.094672
C4 C5 1.524753
C5 H25 1.095886
C5 C7 1.534979
C5 H26 1.095748
C6 C8 1.529395
C6 H28 1.095528
C6 H27 1.096745
C7 C11 1.526656
C7 C10 1.526878
C8 H29 1.097696
C8 C12 1.524115
C8 C9 1.536495
C9 H30 1.094619
C9 C13 1.490793
C9 H31 1.096522
C10 H32 1.091591
C10 H34 1.090485
C10 H33 1.092269
C11 H35 1.092391
C11 H36 1.090486
C11 H37 1.091648
C12 H40 1.091571
C12 H38 1.090625
C12 H39 1.093476
C13 H41 1.087017
C13 C15 1.337374
C14 H43 1.091273
C14 H44 1.095350
C14 H42 1.095211
C15 H45 1.086800
C15 C16 1.461995
C16 C18 1.350853
C16 C17 1.495993
C17 H46 1.091753
C17 H48 1.082901
C17 H47 1.091889
C18 H49 1.084462
C18 C19 1.467144
C20 C21 1.516635
C20 H50 1.092547
C20 C22 1.513356
C21 H53 1.090129
C21 H52 1.090815
C21 H51 1.091669
C22 H54 1.090904
C22 H56 1.090225
C22 H55 1.091673

Solvation input

CPCM Dielectric -0.02325549Eh

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 -970.28866562 Eh
Nuclear Repulsion 1701.88449381 Eh
Electronic Energy -2672.17315942 Eh
One Electron Energy -4696.14848778 Eh
Two Electron Energy 2023.97532836 Eh
Potential Energy -1935.87227037 Eh
Kinetic Energy 965.58360475 Eh
Virial Ratio 2.00487276
Dispersion correction -0.023049315 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -25.62970 24.74695 -0.88275
y 8.38783 -8.12695 0.26088
z 2.88669 -2.73313 0.15356
μ [Debye] 2.37203

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28866562 Eh
Final Single Point Energy -970.31171493
CPCM Dielectric -0.02325549 Eh
Nuclear Repulsion 1701.88449381 Eh
Dispersion correction -0.023049315 Eh

Report data Creative Commons License
This HTML file Creative Commons License