GENERAL INFO

Title: Methoprene_CONF202_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/349680
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 1.403647
O1 C7 1.426971
O2 C20 1.442948
O2 C19 1.333141
O3 C19 1.212307
C4 H23 1.094663
C4 C6 1.524674
C4 C5 1.525375
C4 H24 1.091971
C5 H25 1.094225
C5 H26 1.096151
C5 C7 1.532815
C6 C8 1.528434
C6 H27 1.097013
C6 H28 1.095264
C7 C10 1.528215
C7 C11 1.528412
C8 H29 1.097538
C8 C12 1.524078
C8 C9 1.537616
C9 H31 1.094531
C9 C13 1.490206
C9 H30 1.096113
C10 H32 1.091274
C10 H34 1.091642
C10 H33 1.091446
C11 H37 1.091546
C11 H35 1.092277
C11 H36 1.091053
C12 H40 1.090429
C12 H38 1.093140
C12 H39 1.091921
C13 H41 1.086750
C13 C15 1.337326
C14 H44 1.095443
C14 H42 1.091033
C14 H43 1.095345
C15 H45 1.086718
C15 C16 1.461570
C16 C17 1.495502
C16 C18 1.350875
C17 H48 1.091726
C17 H46 1.091748
C17 H47 1.082625
C18 H49 1.084121
C18 C19 1.466854
C20 C21 1.513738
C20 H50 1.092559
C20 C22 1.516486
C21 H51 1.091432
C21 H52 1.090276
C21 H53 1.090775
C22 H55 1.090734
C22 H54 1.091516
C22 H56 1.089971

Solvation input

CPCM Dielectric -0.02225553Eh

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 -970.28903382 Eh
Nuclear Repulsion 1758.86908181 Eh
Electronic Energy -2729.15811563 Eh
One Electron Energy -4810.46702611 Eh
Two Electron Energy 2081.30891048 Eh
Potential Energy -1935.88852948 Eh
Kinetic Energy 965.59949566 Eh
Virial Ratio 2.00485661
Dispersion correction -0.023326946 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -20.11223 19.36057 -0.75166
y 10.79918 -10.40345 0.39574
z 1.76115 -1.57224 0.18891
μ [Debye] 2.21193

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -970.28903382 Eh
Final Single Point Energy -970.31236077
CPCM Dielectric -0.02225553 Eh
Nuclear Repulsion 1758.86908181 Eh
Dispersion correction -0.023326946 Eh

Report data Creative Commons License
This HTML file Creative Commons License