GENERAL INFO
| Title: | polyoxin_CONF209_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467114 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H24N5O13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.433010 |
| O1 | C22 | 1.385687 |
| O2 | H42 | 0.963699 |
| O2 | C20 | 1.409917 |
| O3 | C21 | 1.399268 |
| O3 | H43 | 0.965180 |
| O4 | C24 | 1.253121 |
| O5 | C24 | 1.238011 |
| O6 | C26 | 1.221544 |
| O7 | C27 | 1.225705 |
| O8 | C29 | 1.405968 |
| O8 | H55 | 0.972339 |
| O9 | H56 | 0.969656 |
| O9 | C31 | 1.410323 |
| O10 | C32 | 1.219541 |
| O11 | H57 | 0.985524 |
| O11 | C33 | 1.402539 |
| O12 | C34 | 1.428435 |
| O12 | C35 | 1.338620 |
| O13 | C35 | 1.214610 |
| N14 | C26 | 1.366218 |
| N14 | C22 | 1.486616 |
| N14 | C25 | 1.362551 |
| N15 | C23 | 1.444725 |
| N15 | C27 | 1.339104 |
| N15 | H41 | 1.009631 |
| N16 | C26 | 1.365589 |
| N16 | C32 | 1.385245 |
| N16 | H47 | 1.014221 |
| N17 | C28 | 1.450833 |
| N17 | H49 | 1.011684 |
| N17 | H50 | 1.014054 |
| N18 | H59 | 1.006242 |
| N18 | C35 | 1.344690 |
| N18 | H58 | 1.006954 |
| C19 | C20 | 1.526128 |
| C19 | H36 | 1.093454 |
| C19 | C23 | 1.534223 |
| C20 | H37 | 1.093976 |
| C20 | C21 | 1.535317 |
| C21 | H38 | 1.091985 |
| C21 | C22 | 1.546433 |
| C22 | H39 | 1.094211 |
| C23 | H40 | 1.094221 |
| C23 | C24 | 1.548969 |
| C25 | H44 | 1.076255 |
| C25 | C30 | 1.344221 |
| C27 | C28 | 1.527606 |
| C28 | C29 | 1.543050 |
| C28 | H45 | 1.092371 |
| C29 | H46 | 1.102735 |
| C29 | C31 | 1.521452 |
| C30 | C32 | 1.441194 |
| C30 | C33 | 1.505982 |
| C31 | C34 | 1.523644 |
| C31 | H48 | 1.095249 |
| C33 | H51 | 1.093143 |
| C33 | H52 | 1.097661 |
| C34 | H54 | 1.092165 |
| C34 | H53 | 1.089544 |
Solvation input
| CPCM Dielectric | -0.13949783Eh |
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 | -1914.48900391 | Eh |
| Nuclear Repulsion | 4340.86617902 | Eh |
| Electronic Energy | -6255.35518293 | Eh |
| One Electron Energy | -11294.83740235 | Eh |
| Two Electron Energy | 5039.48221942 | Eh |
| Potential Energy | -3821.30913179 | Eh |
| Kinetic Energy | 1906.82012787 | Eh |
| Virial Ratio | 2.00402181 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.69056 | 16.56577 | 0.87521 |
| y | -0.15805 | 1.52819 | 1.37014 |
| z | 2.03927 | 0.73394 | 2.77321 |
| μ [Debye] | 8.17099 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.48900391 | Eh |
| Dispersion correction | -0.04260287 | Eh |
| Final Single Point Energy | -1914.53160678 | Eh |
| CPCM Dielectric | -0.13949783 | Eh |
| Nuclear Repulsion | 4340.86617902 | Eh |
Report data
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