GENERAL INFO
| Title: | dodemorph_trans_CONF7_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/438036 |
| 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 | C9 | 1.419144 |
| O1 | C8 | 1.418196 |
| N2 | C7 | 1.445474 |
| N2 | C3 | 1.459454 |
| N2 | C6 | 1.447342 |
| C3 | C5 | 1.530392 |
| C3 | C4 | 1.541742 |
| C3 | H21 | 1.090492 |
| C4 | H23 | 1.094887 |
| C4 | H22 | 1.096099 |
| C4 | C10 | 1.534607 |
| C5 | C11 | 1.531378 |
| C5 | H25 | 1.095301 |
| C5 | H24 | 1.093433 |
| C6 | H27 | 1.104604 |
| C6 | H26 | 1.092375 |
| C6 | C8 | 1.522050 |
| C7 | H28 | 1.103846 |
| C7 | H29 | 1.093492 |
| C7 | C9 | 1.524588 |
| C8 | H30 | 1.099646 |
| C8 | C19 | 1.513661 |
| C9 | H31 | 1.094002 |
| C9 | C20 | 1.522283 |
| C10 | H33 | 1.093271 |
| C10 | H32 | 1.093642 |
| C10 | C12 | 1.532914 |
| C11 | H35 | 1.092568 |
| C11 | C13 | 1.529731 |
| C11 | H34 | 1.095265 |
| C12 | H37 | 1.095276 |
| C12 | C14 | 1.528037 |
| C12 | H36 | 1.094844 |
| C13 | H38 | 1.093781 |
| C13 | C15 | 1.533607 |
| C13 | H39 | 1.092930 |
| C14 | H40 | 1.094603 |
| C14 | H41 | 1.094393 |
| C14 | C16 | 1.527429 |
| C15 | H43 | 1.093761 |
| C15 | H42 | 1.092678 |
| C15 | C17 | 1.531231 |
| C16 | H44 | 1.095009 |
| C16 | H45 | 1.090681 |
| C16 | C18 | 1.526911 |
| C17 | H46 | 1.094871 |
| C17 | C18 | 1.530594 |
| C17 | H47 | 1.094958 |
| C18 | H49 | 1.095056 |
| C18 | H48 | 1.094302 |
| C19 | H52 | 1.090514 |
| C19 | H51 | 1.091996 |
| C19 | H50 | 1.091130 |
| C20 | H55 | 1.089869 |
| C20 | H53 | 1.091477 |
| C20 | H54 | 1.091420 |
Solvation input
| CPCM Dielectric | -0.01177843Eh |
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 | -837.07441044 | Eh |
| Nuclear Repulsion | 1814.72196022 | Eh |
| Electronic Energy | -2651.79637066 | Eh |
| One Electron Energy | -4739.50310646 | Eh |
| Two Electron Energy | 2087.70673580 | Eh |
| Potential Energy | -1669.86935158 | Eh |
| Kinetic Energy | 832.79494114 | Eh |
| Virial Ratio | 2.00513868 | |
| Dispersion correction | -0.032743322 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.80877 | 9.04187 | -0.76689 |
| y | 1.04337 | -1.16060 | -0.11723 |
| z | -2.36024 | 2.01236 | -0.34788 |
| μ [Debye] | 2.16111 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.07441044 | Eh |
| Final Single Point Energy | -837.10715376 | |
| CPCM Dielectric | -0.01177843 | Eh |
| Nuclear Repulsion | 1814.72196022 | Eh |
| Dispersion correction | -0.032743322 | Eh |
Report data
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