GENERAL INFO

Title: Methoprene_CONF76_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349561
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 1.426545
O1 C14 1.405916
O2 C20 1.442538
O2 C19 1.332972
O3 C19 1.212476
C4 H23 1.092987
C4 C5 1.532036
C4 H24 1.095088
C4 C6 1.525184
C5 H26 1.093338
C5 C7 1.537035
C5 H25 1.095775
C6 C8 1.530095
C6 H28 1.091388
C6 H27 1.095103
C7 C10 1.530624
C7 C11 1.527931
C8 H29 1.096296
C8 C9 1.541698
C8 C12 1.525665
C9 H31 1.096091
C9 C13 1.491174
C9 H30 1.092376
C10 H32 1.090810
C10 H33 1.091480
C10 H34 1.091812
C11 H37 1.090783
C11 H35 1.091176
C11 H36 1.090171
C12 H40 1.091840
C12 H39 1.092400
C12 H38 1.091588
C13 H41 1.085935
C13 C15 1.337315
C14 H44 1.090833
C14 H42 1.095853
C14 H43 1.095384
C15 C16 1.460553
C15 H45 1.086847
C16 C18 1.350763
C16 C17 1.495069
C17 H48 1.082585
C17 H46 1.091699
C17 H47 1.091670
C18 C19 1.466401
C18 H49 1.084390
C20 C21 1.514133
C20 C22 1.516918
C20 H50 1.092725
C21 H52 1.091539
C21 H53 1.090072
C21 H51 1.090620
C22 H54 1.089904
C22 H56 1.090707
C22 H55 1.091482

Solvation input

CPCM Dielectric -0.02145243Eh

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 -970.28419498 Eh
Nuclear Repulsion 1942.59292413 Eh
Electronic Energy -2912.87711911 Eh
One Electron Energy -5178.11405691 Eh
Two Electron Energy 2265.23693780 Eh
Potential Energy -1935.88510772 Eh
Kinetic Energy 965.60091274 Eh
Virial Ratio 2.00485012
Dispersion correction -0.029474716 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -11.62073 11.34889 -0.27183
y 8.05373 -7.66448 0.38926
z -0.89158 -0.19425 -1.08583
μ [Debye] 3.01227

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28419498 Eh
Final Single Point Energy -970.31366969
CPCM Dielectric -0.02145243 Eh
Nuclear Repulsion 1942.59292413 Eh
Dispersion correction -0.029474716 Eh

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