GENERAL INFO
| Title: | blasticidin-S_CONF46_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396261 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H26N8O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.411501 |
| O1 | C17 | 1.397887 |
| O2 | C22 | 1.224482 |
| O3 | C24 | 1.258790 |
| O4 | C24 | 1.234510 |
| O5 | C26 | 1.225525 |
| N6 | C14 | 1.442514 |
| N6 | C22 | 1.346276 |
| N6 | H40 | 1.009595 |
| N7 | C17 | 1.459160 |
| N7 | C26 | 1.402845 |
| N7 | C25 | 1.354922 |
| N8 | C16 | 1.455285 |
| N8 | H44 | 1.014337 |
| N8 | H45 | 1.012067 |
| N9 | C27 | 1.452864 |
| N9 | C28 | 1.332896 |
| N9 | C23 | 1.457157 |
| N10 | C30 | 1.317580 |
| N10 | C26 | 1.346558 |
| N11 | H53 | 1.007512 |
| N11 | H52 | 1.006268 |
| N11 | C28 | 1.339455 |
| N12 | C28 | 1.323036 |
| N12 | H51 | 1.041898 |
| N12 | H54 | 1.008382 |
| N13 | C30 | 1.332555 |
| N13 | H56 | 1.005462 |
| N13 | H55 | 1.006451 |
| C14 | C19 | 1.502689 |
| C14 | C15 | 1.539758 |
| C14 | H31 | 1.093828 |
| C15 | C24 | 1.536311 |
| C15 | H32 | 1.099696 |
| C16 | H33 | 1.094593 |
| C16 | C20 | 1.532757 |
| C16 | C18 | 1.535616 |
| C17 | H34 | 1.094794 |
| C17 | C21 | 1.497508 |
| C18 | C22 | 1.512226 |
| C18 | H36 | 1.092297 |
| C18 | H35 | 1.092829 |
| C19 | C21 | 1.325441 |
| C19 | H37 | 1.084412 |
| C20 | H38 | 1.091505 |
| C20 | H39 | 1.095566 |
| C20 | C23 | 1.522627 |
| C21 | H41 | 1.083812 |
| C23 | H43 | 1.090013 |
| C23 | H42 | 1.090660 |
| C25 | C29 | 1.346587 |
| C25 | H46 | 1.081001 |
| C27 | H47 | 1.090637 |
| C27 | H49 | 1.086081 |
| C27 | H48 | 1.092454 |
| C29 | C30 | 1.428486 |
| C29 | H50 | 1.079813 |
Solvation input
| CPCM Dielectric | -0.12307854Eh |
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 | -1477.90120927 | Eh |
| Nuclear Repulsion | 3043.72865968 | Eh |
| Electronic Energy | -4521.62986896 | Eh |
| One Electron Energy | -8072.10120784 | Eh |
| Two Electron Energy | 3550.47133888 | Eh |
| Potential Energy | -2949.49391071 | Eh |
| Kinetic Energy | 1471.59270144 | Eh |
| Virial Ratio | 2.00428686 | |
| Dispersion correction | -0.031373133 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.05850 | 32.53488 | -5.52361 |
| y | 15.13121 | -9.59145 | 5.53976 |
| z | 1.50610 | -0.62667 | 0.87943 |
| μ [Debye] | 20.00971 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.90120927 | Eh |
| Final Single Point Energy | -1477.93258241 | |
| CPCM Dielectric | -0.12307854 | Eh |
| Nuclear Repulsion | 3043.72865968 | Eh |
| Dispersion correction | -0.031373133 | Eh |
Report data
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