GENERAL INFO
| Title: | dodemorph_trans_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438034 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H35NO |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.415714 |
| O1 | C9 | 1.417144 |
| N2 | C7 | 1.453888 |
| N2 | C3 | 1.466165 |
| N2 | C6 | 1.454529 |
| C3 | H21 | 1.107468 |
| C3 | C4 | 1.537221 |
| C3 | C5 | 1.537526 |
| C4 | C10 | 1.530411 |
| C4 | H23 | 1.093473 |
| C4 | H22 | 1.092031 |
| C5 | H25 | 1.091135 |
| C5 | H24 | 1.092373 |
| C5 | C11 | 1.527788 |
| C6 | H26 | 1.088944 |
| C6 | C8 | 1.521635 |
| C6 | H27 | 1.106162 |
| C7 | H28 | 1.104875 |
| C7 | H29 | 1.089109 |
| C7 | C9 | 1.522748 |
| C8 | H30 | 1.099852 |
| C8 | C19 | 1.513883 |
| C9 | H31 | 1.094067 |
| C9 | C20 | 1.522759 |
| C10 | H32 | 1.093187 |
| C10 | C12 | 1.530517 |
| C10 | H33 | 1.091999 |
| C11 | H34 | 1.094448 |
| C11 | H35 | 1.093110 |
| C11 | C13 | 1.530410 |
| C12 | H37 | 1.094919 |
| C12 | H36 | 1.095156 |
| C12 | C14 | 1.529089 |
| C13 | H38 | 1.094958 |
| C13 | H39 | 1.094937 |
| C13 | C15 | 1.529617 |
| C14 | H40 | 1.093119 |
| C14 | H41 | 1.094395 |
| C14 | C16 | 1.527997 |
| C15 | H42 | 1.093061 |
| C15 | H43 | 1.093951 |
| C15 | C17 | 1.530807 |
| C16 | H45 | 1.093533 |
| C16 | H44 | 1.094312 |
| C16 | C18 | 1.529789 |
| C17 | H46 | 1.093917 |
| C17 | H47 | 1.093266 |
| C17 | C18 | 1.530125 |
| C18 | H49 | 1.094856 |
| C18 | H48 | 1.095013 |
| C19 | H52 | 1.091725 |
| C19 | H51 | 1.090934 |
| C19 | H50 | 1.090606 |
| C20 | H54 | 1.089666 |
| C20 | H53 | 1.091252 |
| C20 | H55 | 1.091283 |
Solvation input
| CPCM Dielectric | -0.01289787Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -837.07700284 | Eh |
| Nuclear Repulsion | 1758.50518842 | Eh |
| Electronic Energy | -2595.58219126 | Eh |
| One Electron Energy | -4627.12996808 | Eh |
| Two Electron Energy | 2031.54777682 | Eh |
| Potential Energy | -1669.86491680 | Eh |
| Kinetic Energy | 832.78791396 | Eh |
| Virial Ratio | 2.00515028 | |
| Dispersion correction | -0.029928655 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.18020 | 12.39232 | -0.78789 |
| y | -0.80189 | 1.02771 | 0.22582 |
| z | -0.89200 | 0.95958 | 0.06758 |
| μ [Debye] | 2.09035 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.07700284 | Eh |
| Final Single Point Energy | -837.10693149 | |
| CPCM Dielectric | -0.01289787 | Eh |
| Nuclear Repulsion | 1758.50518842 | Eh |
| Dispersion correction | -0.029928655 | Eh |
Report data
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