GENERAL INFO
| Title: | polyoxin_CONF118_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/467145 |
| 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 | 1.428776 |
| O1 | C22 | 1.392198 |
| O2 | C20 | 1.398280 |
| O2 | H42 | 0.981407 |
| O3 | H43 | 0.966551 |
| O3 | C21 | 1.403248 |
| O4 | C24 | 1.243994 |
| O5 | C24 | 1.254003 |
| O6 | C26 | 1.215389 |
| O7 | C27 | 1.221360 |
| O8 | H55 | 0.972263 |
| O8 | C29 | 1.409493 |
| O9 | C31 | 1.407688 |
| O9 | H56 | 0.975741 |
| O10 | C32 | 1.220218 |
| O11 | C33 | 1.413886 |
| O11 | H57 | 0.962709 |
| O12 | C35 | 1.338609 |
| O12 | C34 | 1.424495 |
| O13 | C35 | 1.213904 |
| N14 | C26 | 1.375427 |
| N14 | C22 | 1.483447 |
| N14 | C25 | 1.361888 |
| N15 | C23 | 1.445927 |
| N15 | H41 | 1.009641 |
| N15 | C27 | 1.354187 |
| N16 | C32 | 1.382784 |
| N16 | H47 | 1.014290 |
| N16 | C26 | 1.368332 |
| N17 | C28 | 1.443577 |
| N17 | H50 | 1.012503 |
| N17 | H49 | 1.011212 |
| N18 | H58 | 1.007639 |
| N18 | H59 | 1.006167 |
| N18 | C35 | 1.345487 |
| C19 | H36 | 1.095197 |
| C19 | C20 | 1.528031 |
| C19 | C23 | 1.524031 |
| C20 | C21 | 1.527537 |
| C20 | H37 | 1.100223 |
| C21 | H38 | 1.093945 |
| C21 | C22 | 1.532471 |
| C22 | H39 | 1.093461 |
| C23 | H40 | 1.094740 |
| C23 | C24 | 1.551836 |
| C25 | H44 | 1.077888 |
| C25 | C30 | 1.346966 |
| C27 | C28 | 1.530831 |
| C28 | C29 | 1.557035 |
| C28 | H45 | 1.095383 |
| C29 | H46 | 1.093983 |
| C29 | C31 | 1.534510 |
| C30 | C33 | 1.497414 |
| C30 | C32 | 1.442794 |
| C31 | C34 | 1.525800 |
| C31 | H48 | 1.095702 |
| C33 | H51 | 1.091033 |
| C33 | H52 | 1.095352 |
| C34 | H54 | 1.091526 |
| C34 | H53 | 1.091016 |
Solvation input
| CPCM Dielectric | -0.12854942Eh |
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 | -1914.48823703 | Eh |
| Nuclear Repulsion | 4298.32963580 | Eh |
| Electronic Energy | -6212.81787283 | Eh |
| One Electron Energy | -11207.08833412 | Eh |
| Two Electron Energy | 4994.27046129 | Eh |
| Potential Energy | -3821.28447373 | Eh |
| Kinetic Energy | 1906.79623670 | Eh |
| Virial Ratio | 2.00403399 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.07245 | 12.71523 | 2.64278 |
| y | -8.88193 | 7.95339 | -0.92854 |
| z | -0.09268 | -0.49160 | -0.58428 |
| μ [Debye] | 7.27321 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1914.48823703 | Eh |
| Dispersion correction | -0.04240557 | Eh |
| Final Single Point Energy | -1914.5306426 | Eh |
| CPCM Dielectric | -0.12854942 | Eh |
| Nuclear Repulsion | 4298.3296358 | Eh |
Report data
This HTML file
