GENERAL INFO
| Title: | polyoxin_CONF162_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467112 |
| 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 | 1.400700 |
| O1 | C19 | 1.421594 |
| O2 | C20 | 1.397521 |
| O2 | H42 | 0.986180 |
| O3 | H43 | 0.968072 |
| O3 | C21 | 1.402920 |
| O4 | C24 | 1.248411 |
| O5 | C24 | 1.248156 |
| O6 | C26 | 1.213783 |
| O7 | C27 | 1.221683 |
| O8 | H55 | 0.964567 |
| O8 | C29 | 1.418920 |
| O9 | C31 | 1.402156 |
| O9 | H56 | 0.981413 |
| O10 | C32 | 1.220017 |
| O11 | C33 | 1.410328 |
| O11 | H57 | 0.962482 |
| O12 | C34 | 1.427851 |
| O12 | C35 | 1.343504 |
| O13 | C35 | 1.213099 |
| N14 | C26 | 1.378464 |
| N14 | C22 | 1.461944 |
| N14 | C25 | 1.367289 |
| N15 | C27 | 1.348914 |
| N15 | C23 | 1.442043 |
| N15 | H41 | 1.012596 |
| N16 | C26 | 1.369884 |
| N16 | H47 | 1.014351 |
| N16 | C32 | 1.379897 |
| N17 | C28 | 1.443766 |
| N17 | H50 | 1.013216 |
| N17 | H49 | 1.011810 |
| N18 | H58 | 1.012577 |
| N18 | C35 | 1.343053 |
| N18 | H59 | 1.007084 |
| C19 | H36 | 1.097697 |
| C19 | C20 | 1.531985 |
| C19 | C23 | 1.524336 |
| C20 | H37 | 1.099824 |
| C20 | C21 | 1.533996 |
| C21 | H38 | 1.097079 |
| C21 | C22 | 1.539067 |
| C22 | H39 | 1.090256 |
| C23 | H40 | 1.095698 |
| C23 | C24 | 1.546093 |
| C25 | C30 | 1.344190 |
| C25 | H44 | 1.081261 |
| C27 | C28 | 1.538653 |
| C28 | C29 | 1.544089 |
| C28 | H45 | 1.095586 |
| C29 | H46 | 1.097800 |
| C29 | C31 | 1.535819 |
| C30 | C33 | 1.499641 |
| C30 | C32 | 1.445232 |
| C31 | H48 | 1.095513 |
| C31 | C34 | 1.526285 |
| C33 | H51 | 1.091117 |
| C33 | H52 | 1.096248 |
| C34 | H53 | 1.093248 |
| C34 | H54 | 1.090991 |
Solvation input
| CPCM Dielectric | -0.13035054Eh |
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 | -1914.48765020 | Eh |
| Nuclear Repulsion | 4265.97696697 | Eh |
| Electronic Energy | -6180.46461718 | Eh |
| One Electron Energy | -11141.45870469 | Eh |
| Two Electron Energy | 4960.99408752 | Eh |
| Potential Energy | -3821.31679491 | Eh |
| Kinetic Energy | 1906.82914471 | Eh |
| Virial Ratio | 2.00401636 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.91443 | 12.54937 | 1.63493 |
| y | -9.47461 | 7.33173 | -2.14288 |
| z | -3.28379 | 2.05014 | -1.23366 |
| μ [Debye] | 7.53456 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.4876502 | Eh |
| Dispersion correction | -0.04066886 | Eh |
| Final Single Point Energy | -1914.52831907 | Eh |
| CPCM Dielectric | -0.13035054 | Eh |
| Nuclear Repulsion | 4265.97696697 | Eh |
Report data
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