GENERAL INFO

Title: Methoprene_CONF659_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349577
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 1.404788
O1 C7 1.426321
O2 C19 1.333260
O2 C20 1.441137
O3 C19 1.212120
C4 C6 1.525737
C4 C5 1.525270
C4 H23 1.095084
C4 H24 1.092338
C5 H26 1.096529
C5 H25 1.094363
C5 C7 1.533381
C6 H28 1.095502
C6 H27 1.097289
C6 C8 1.529398
C7 C11 1.528350
C7 C10 1.528048
C8 C12 1.525002
C8 H29 1.097071
C8 C9 1.540009
C9 C13 1.493573
C9 H30 1.093351
C9 H31 1.095535
C10 H33 1.091120
C10 H34 1.091260
C10 H32 1.091476
C11 H36 1.091112
C11 H35 1.092339
C11 H37 1.091579
C12 H40 1.092048
C12 H38 1.090492
C12 H39 1.093495
C13 C15 1.337704
C13 H41 1.085516
C14 H43 1.095362
C14 H42 1.095335
C14 H44 1.091299
C15 H45 1.087266
C15 C16 1.460909
C16 C17 1.495545
C16 C18 1.350413
C17 H46 1.091901
C17 H48 1.092058
C17 H47 1.083229
C18 H49 1.084411
C18 C19 1.467016
C20 C22 1.516709
C20 H50 1.092769
C20 C21 1.513723
C21 H53 1.090883
C21 H52 1.090187
C21 H51 1.091792
C22 H56 1.091933
C22 H54 1.090821
C22 H55 1.090293

Solvation input

CPCM Dielectric -0.02220933Eh

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 -970.28791171 Eh
Nuclear Repulsion 1746.63751765 Eh
Electronic Energy -2716.92542936 Eh
One Electron Energy -4785.90196611 Eh
Two Electron Energy 2068.97653674 Eh
Potential Energy -1935.87509176 Eh
Kinetic Energy 965.58718005 Eh
Virial Ratio 2.00486826
Dispersion correction -0.023215990 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.51756 19.98775 -0.52980
y 13.22138 -12.76536 0.45602
z -5.27651 4.48573 -0.79078
μ [Debye] 2.68275

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28791171 Eh
Final Single Point Energy -970.31112771
CPCM Dielectric -0.02220933 Eh
Nuclear Repulsion 1746.63751765 Eh
Dispersion correction -0.023215990 Eh

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