GENERAL INFO
| Title: | dodemorph_trans_CONF26_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/465458 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C18H36NO |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.411379 |
| O1 | C9 | 1.411031 |
| N2 | C7 | 1.494940 |
| N2 | C3 | 1.523403 |
| N2 | C6 | 1.496802 |
| N2 | H56 | 1.025327 |
| C3 | H21 | 1.093411 |
| C3 | C4 | 1.529418 |
| C3 | C5 | 1.530433 |
| C4 | C10 | 1.530569 |
| C4 | H23 | 1.091632 |
| C4 | H22 | 1.090242 |
| C5 | H24 | 1.091766 |
| C5 | C11 | 1.529952 |
| C5 | H25 | 1.090053 |
| C6 | H26 | 1.090573 |
| C6 | H27 | 1.085643 |
| C6 | C8 | 1.521885 |
| C7 | H29 | 1.091513 |
| C7 | C9 | 1.520269 |
| C7 | H28 | 1.086165 |
| C8 | H30 | 1.092588 |
| C8 | C19 | 1.523147 |
| C9 | C20 | 1.512641 |
| C9 | H31 | 1.099020 |
| C10 | H32 | 1.094085 |
| C10 | C12 | 1.530885 |
| C10 | H33 | 1.092482 |
| C11 | H34 | 1.093354 |
| C11 | H35 | 1.092138 |
| C11 | C13 | 1.528852 |
| C12 | H36 | 1.094448 |
| C12 | H37 | 1.094183 |
| C12 | C14 | 1.529108 |
| C13 | H38 | 1.094580 |
| C13 | C15 | 1.529367 |
| C13 | H39 | 1.094299 |
| C14 | H40 | 1.093532 |
| C14 | H41 | 1.093918 |
| C14 | C16 | 1.527657 |
| C15 | H43 | 1.093495 |
| C15 | C17 | 1.531255 |
| C15 | H42 | 1.093355 |
| C16 | H45 | 1.093778 |
| C16 | H44 | 1.094172 |
| C16 | C18 | 1.530082 |
| C17 | H46 | 1.093678 |
| C17 | H47 | 1.093381 |
| C17 | C18 | 1.529895 |
| C18 | H49 | 1.094790 |
| C18 | H48 | 1.094757 |
| C19 | H52 | 1.090212 |
| C19 | H51 | 1.090211 |
| C19 | H50 | 1.091249 |
| C20 | H53 | 1.089956 |
| C20 | H54 | 1.090061 |
| C20 | H55 | 1.090973 |
Solvation input
| CPCM Dielectric | -0.09387957Eh |
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 | -837.54365874 | Eh |
| Nuclear Repulsion | 1771.79680938 | Eh |
| Electronic Energy | -2609.34046813 | Eh |
| One Electron Energy | -4630.71539951 | Eh |
| Two Electron Energy | 2021.37493138 | Eh |
| Potential Energy | -1670.68564632 | Eh |
| Kinetic Energy | 833.14198757 | Eh |
| Virial Ratio | 2.00528322 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.59184 | 13.77308 | 2.18124 |
| y | -3.94961 | 4.42124 | 0.47164 |
| z | 0.79750 | -1.09777 | -0.30027 |
| μ [Debye] | 5.72351 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -837.54365874 | Eh |
| Dispersion correction | -0.03098234 | Eh |
| Final Single Point Energy | -837.57464108 | Eh |
| CPCM Dielectric | -0.09387957 | Eh |
| Nuclear Repulsion | 1771.79680938 | Eh |
Report data
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