GENERAL INFO

Title: Methoprene_CONF531_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349600
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 1.426512
O1 C14 1.404652
O2 C20 1.443155
O2 C19 1.332917
O3 C19 1.212450
C4 H24 1.093003
C4 C5 1.525500
C4 H23 1.093756
C4 C6 1.525616
C5 H26 1.094274
C5 H25 1.095965
C5 C7 1.533506
C6 H28 1.095869
C6 C8 1.529013
C6 H27 1.095562
C7 C11 1.528466
C7 C10 1.529276
C8 H29 1.096356
C8 C12 1.525204
C8 C9 1.541797
C9 C13 1.491380
C9 H30 1.093332
C9 H31 1.095088
C10 H33 1.092088
C10 H32 1.091372
C10 H34 1.090901
C11 H36 1.091178
C11 H35 1.090748
C11 H37 1.090882
C12 H39 1.092393
C12 H38 1.090386
C12 H40 1.092130
C13 C15 1.337304
C13 H41 1.085669
C14 H44 1.095755
C14 H43 1.091002
C14 H42 1.095134
C15 C16 1.461335
C15 H45 1.086881
C16 C17 1.495353
C16 C18 1.350685
C17 H47 1.082415
C17 H48 1.091783
C17 H46 1.091380
C18 C19 1.466586
C18 H49 1.084298
C20 H50 1.092672
C20 C22 1.514188
C20 C21 1.516815
C21 H51 1.090632
C21 H52 1.090005
C21 H53 1.091493
C22 H54 1.091493
C22 H55 1.090136
C22 H56 1.090665

Solvation input

CPCM Dielectric -0.02219526Eh

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 -970.28760247 Eh
Nuclear Repulsion 1768.19300971 Eh
Electronic Energy -2738.48061218 Eh
One Electron Energy -4829.11828497 Eh
Two Electron Energy 2090.63767279 Eh
Potential Energy -1935.88593357 Eh
Kinetic Energy 965.59833111 Eh
Virial Ratio 2.00485634
Dispersion correction -0.023764545 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -18.37005 17.60944 -0.76061
y 12.66325 -11.89002 0.77323
z 2.23096 -2.35475 -0.12379
μ [Debye] 2.77478

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28760247 Eh
Final Single Point Energy -970.31136701
CPCM Dielectric -0.02219526 Eh
Nuclear Repulsion 1768.19300971 Eh
Dispersion correction -0.023764545 Eh

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