GENERAL INFO

Title: Methoprene_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349638
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 1.426205
O1 C14 1.404511
O2 C20 1.442353
O2 C19 1.333476
O3 C19 1.213139
C4 C6 1.534078
C4 C5 1.524697
C4 H24 1.093920
C4 H23 1.090287
C5 C7 1.533971
C5 H25 1.096144
C5 H26 1.094744
C6 H27 1.094139
C6 H28 1.096547
C6 C8 1.535332
C7 C11 1.528259
C7 C10 1.528713
C8 C9 1.542904
C8 H29 1.096669
C8 C12 1.524372
C9 C13 1.489741
C9 H30 1.094993
C9 H31 1.094595
C10 H34 1.093264
C10 H32 1.091107
C10 H33 1.091575
C11 H36 1.091553
C11 H37 1.091384
C11 H35 1.091262
C12 H40 1.091969
C12 H38 1.091462
C12 H39 1.093032
C13 C15 1.337256
C13 H41 1.086226
C14 H42 1.094977
C14 H43 1.095580
C14 H44 1.090856
C15 H45 1.086701
C15 C16 1.460311
C16 C17 1.494974
C16 C18 1.350723
C17 H46 1.091426
C17 H47 1.082822
C17 H48 1.091650
C18 C19 1.465394
C18 H49 1.084386
C20 C21 1.516658
C20 C22 1.514118
C20 H50 1.092552
C21 H52 1.091615
C21 H53 1.090743
C21 H51 1.090506
C22 H55 1.091544
C22 H54 1.090756
C22 H56 1.090197

Solvation input

CPCM Dielectric -0.02208661Eh

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 -970.28403838 Eh
Nuclear Repulsion 1986.25452211 Eh
Electronic Energy -2956.53856049 Eh
One Electron Energy -5266.09732218 Eh
Two Electron Energy 2309.55876169 Eh
Potential Energy -1935.87624473 Eh
Kinetic Energy 965.59220634 Eh
Virial Ratio 2.00485902
Dispersion correction -0.031271265 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.29976 11.62377 -0.67600
y 8.31574 -7.99432 0.32142
z 6.87365 -5.93374 0.93991
μ [Debye] 3.05409

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28403838 Eh
Final Single Point Energy -970.31530965
CPCM Dielectric -0.02208661 Eh
Nuclear Repulsion 1986.25452211 Eh
Dispersion correction -0.031271265 Eh

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