GENERAL INFO
| Title: | polyoxin_CONF52_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467115 |
| 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 | C22 | 1.295746 |
| O2 | H42 | 0.963447 |
| O2 | C20 | 1.411140 |
| O3 | H43 | 0.966719 |
| O3 | C21 | 1.416050 |
| O4 | C24 | 1.154933 |
| O5 | C24 | 1.155468 |
| O6 | C26 | 1.227229 |
| O7 | C27 | 1.224865 |
| O8 | C29 | 1.409497 |
| O8 | H55 | 0.969941 |
| O9 | C31 | 1.409157 |
| O9 | H56 | 0.964124 |
| O10 | C32 | 1.224070 |
| O11 | H57 | 0.964581 |
| O11 | C33 | 1.410816 |
| O12 | C35 | 1.342874 |
| O12 | C34 | 1.425848 |
| O13 | C35 | 1.221416 |
| N14 | C22 | 1.599877 |
| N14 | C26 | 1.355665 |
| N14 | C25 | 1.353591 |
| N15 | C23 | 1.396594 |
| N15 | H41 | 1.014690 |
| N15 | C27 | 1.347141 |
| N16 | H47 | 1.013706 |
| N16 | C26 | 1.372600 |
| N16 | C32 | 1.381458 |
| N17 | H50 | 1.011756 |
| N17 | C28 | 1.441391 |
| N17 | H49 | 1.011861 |
| N18 | H59 | 1.028729 |
| N18 | C35 | 1.337068 |
| N18 | H58 | 1.007174 |
| C19 | C23 | 1.330291 |
| C19 | H36 | 1.083839 |
| C19 | C20 | 1.498532 |
| C20 | C21 | 1.530841 |
| C20 | H37 | 1.102438 |
| C21 | C22 | 1.566777 |
| C21 | H38 | 1.100695 |
| C22 | H39 | 1.109241 |
| C23 | H40 | 1.082694 |
| C25 | C30 | 1.351572 |
| C25 | H44 | 1.083364 |
| C27 | C28 | 1.529850 |
| C28 | C29 | 1.546974 |
| C28 | H45 | 1.094088 |
| C29 | H46 | 1.095297 |
| C29 | C31 | 1.541833 |
| C30 | C32 | 1.439867 |
| C30 | C33 | 1.502926 |
| C31 | C34 | 1.519678 |
| C31 | H48 | 1.100584 |
| C33 | H51 | 1.092446 |
| C33 | H52 | 1.095959 |
| C34 | H54 | 1.091305 |
| C34 | H53 | 1.089435 |
Solvation input
| CPCM Dielectric | -0.12446840Eh |
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 | -1914.45019751 | Eh |
| Nuclear Repulsion | 4328.08023157 | Eh |
| Electronic Energy | -6242.53042908 | Eh |
| One Electron Energy | -11268.72059375 | Eh |
| Two Electron Energy | 5026.19016468 | Eh |
| Potential Energy | -3821.25241843 | Eh |
| Kinetic Energy | 1906.80222092 | Eh |
| Virial Ratio | 2.00401089 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -0.35161 | 2.65703 | 2.30542 |
| y | -6.57037 | 4.90598 | -1.66439 |
| z | 15.33003 | -14.92993 | 0.40010 |
| μ [Debye] | 7.29864 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.45019751 | Eh |
| Dispersion correction | -0.04439443 | Eh |
| Final Single Point Energy | -1914.49459194 | Eh |
| CPCM Dielectric | -0.1244684 | Eh |
| Nuclear Repulsion | 4328.08023157 | Eh |
Report data
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