GENERAL INFO
| Title: | polyoxin_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/398707 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H25N5O13 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C19 | 1.422289 |
| O1 | C22 | 1.388206 |
| O2 | H42 | 0.964926 |
| O2 | C20 | 1.403928 |
| O3 | C21 | 1.395243 |
| O3 | H43 | 0.968186 |
| O4 | C24 | 1.319584 |
| O4 | H49 | 0.970893 |
| O5 | C24 | 1.205044 |
| O6 | C26 | 1.223434 |
| O7 | C27 | 1.226640 |
| O8 | C29 | 1.406806 |
| O8 | H56 | 0.964583 |
| O9 | H57 | 0.974308 |
| O9 | C31 | 1.409936 |
| O10 | C32 | 1.221983 |
| O11 | H58 | 0.968600 |
| O11 | C33 | 1.401724 |
| O12 | C35 | 1.330704 |
| O12 | C34 | 1.430212 |
| O13 | C35 | 1.223944 |
| N14 | C22 | 1.481927 |
| N14 | C25 | 1.366370 |
| N14 | C26 | 1.364968 |
| N15 | H41 | 1.016815 |
| N15 | C27 | 1.339827 |
| N15 | C23 | 1.433850 |
| N16 | H47 | 1.013697 |
| N16 | C26 | 1.363056 |
| N16 | C32 | 1.381724 |
| N17 | C28 | 1.451283 |
| N17 | H51 | 1.012613 |
| N17 | H50 | 1.012044 |
| N18 | H59 | 1.008069 |
| N18 | H60 | 1.006076 |
| N18 | C35 | 1.334771 |
| C19 | H36 | 1.090960 |
| C19 | C23 | 1.537193 |
| C19 | C20 | 1.523758 |
| C20 | C21 | 1.533222 |
| C20 | H37 | 1.098562 |
| C21 | H38 | 1.096112 |
| C21 | C22 | 1.545086 |
| C22 | H39 | 1.094867 |
| C23 | C24 | 1.526598 |
| C23 | H40 | 1.095042 |
| C25 | H44 | 1.077652 |
| C25 | C30 | 1.343986 |
| C27 | C28 | 1.526908 |
| C28 | C29 | 1.539664 |
| C28 | H45 | 1.098267 |
| C29 | C31 | 1.541326 |
| C29 | H46 | 1.094287 |
| C30 | C33 | 1.505497 |
| C30 | C32 | 1.440735 |
| C31 | C34 | 1.523914 |
| C31 | H48 | 1.096978 |
| C33 | H52 | 1.093348 |
| C33 | H53 | 1.098219 |
| C34 | H55 | 1.094477 |
| C34 | H54 | 1.089248 |
Solvation input
| CPCM Dielectric | -0.08190591Eh |
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 | -1914.95328507 | Eh |
| Nuclear Repulsion | 4521.68593793 | Eh |
| Electronic Energy | -6436.63922300 | Eh |
| One Electron Energy | -11624.83404015 | Eh |
| Two Electron Energy | 5188.19481716 | Eh |
| Potential Energy | -3822.17999799 | Eh |
| Kinetic Energy | 1907.22671292 | Eh |
| Virial Ratio | 2.00405121 | |
| Dispersion correction | -0.046726864 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.32137 | -4.72013 | 0.60125 |
| y | 5.79260 | -3.60576 | 2.18684 |
| z | -9.87260 | 8.41368 | -1.45892 |
| μ [Debye] | 6.85448 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.95328507 | Eh |
| Final Single Point Energy | -1915.00001194 | |
| CPCM Dielectric | -0.08190591 | Eh |
| Nuclear Repulsion | 4521.68593793 | Eh |
| Dispersion correction | -0.046726864 | Eh |
Report data
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