GENERAL INFO
| Title: | blasticidin-S_CONF112_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452163 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H27N8O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.401026 |
| O1 | C17 | 1.409856 |
| O2 | C22 | 1.222512 |
| O3 | C24 | 1.321504 |
| O3 | H56 | 0.975344 |
| O4 | C24 | 1.202491 |
| O5 | C26 | 1.223386 |
| N6 | C14 | 1.441936 |
| N6 | H40 | 1.009845 |
| N6 | C22 | 1.349715 |
| N7 | C17 | 1.445989 |
| N7 | C26 | 1.407929 |
| N7 | C25 | 1.357804 |
| N8 | C16 | 1.457523 |
| N8 | H44 | 1.013828 |
| N8 | H45 | 1.014760 |
| N9 | C28 | 1.326737 |
| N9 | C23 | 1.459403 |
| N9 | C27 | 1.454330 |
| N10 | C30 | 1.317264 |
| N10 | C26 | 1.345871 |
| N11 | H52 | 1.008634 |
| N11 | H51 | 1.038097 |
| N11 | C28 | 1.326957 |
| N12 | H57 | 1.009988 |
| N12 | C28 | 1.347747 |
| N12 | H53 | 1.009602 |
| N13 | C30 | 1.330286 |
| N13 | H55 | 1.005770 |
| N13 | H54 | 1.006803 |
| C14 | H31 | 1.094074 |
| C14 | C19 | 1.504084 |
| C14 | C15 | 1.538092 |
| C15 | H32 | 1.099820 |
| C15 | C24 | 1.517421 |
| C16 | C20 | 1.525220 |
| C16 | C18 | 1.542077 |
| C16 | H33 | 1.094549 |
| C17 | H34 | 1.094062 |
| C17 | C21 | 1.497377 |
| C18 | H36 | 1.091404 |
| C18 | H35 | 1.093447 |
| C18 | C22 | 1.511531 |
| C19 | H37 | 1.083902 |
| C19 | C21 | 1.325847 |
| C20 | H39 | 1.094746 |
| C20 | C23 | 1.523324 |
| C20 | H38 | 1.091487 |
| C21 | H41 | 1.083748 |
| C23 | H43 | 1.089248 |
| C23 | H42 | 1.090110 |
| C25 | C29 | 1.343845 |
| C25 | H46 | 1.081734 |
| C27 | H48 | 1.091816 |
| C27 | H49 | 1.085884 |
| C27 | H47 | 1.089430 |
| C29 | C30 | 1.430726 |
| C29 | H50 | 1.079428 |
Solvation input
| CPCM Dielectric | -0.16295254Eh |
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 | -1478.35641878 | Eh |
| Nuclear Repulsion | 3114.17997050 | Eh |
| Electronic Energy | -4592.53638928 | Eh |
| One Electron Energy | -8184.65313926 | Eh |
| Two Electron Energy | 3592.11674998 | Eh |
| Potential Energy | -2950.36422610 | Eh |
| Kinetic Energy | 1472.00780732 | Eh |
| Virial Ratio | 2.00431289 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.23363 | -29.66868 | 9.56495 |
| y | 1.28843 | -1.76342 | -0.47499 |
| z | 4.19844 | -4.92642 | -0.72798 |
| μ [Debye] | 24.41236 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.35641878 | Eh |
| Dispersion correction | -0.03313578 | Eh |
| Final Single Point Energy | -1478.38955456 | Eh |
| CPCM Dielectric | -0.16295254 | Eh |
| Nuclear Repulsion | 3114.1799705 | Eh |
Report data
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