GENERAL INFO
| Title: | blasticidin-S_CONF35_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396262 |
| 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 | 1.412233 |
| O1 | C17 | 1.399715 |
| O2 | C22 | 1.224692 |
| O3 | C24 | 1.258339 |
| O4 | C24 | 1.235107 |
| O5 | C26 | 1.225013 |
| N6 | C14 | 1.442588 |
| N6 | C22 | 1.347169 |
| N6 | H40 | 1.009790 |
| N7 | C17 | 1.457005 |
| N7 | C26 | 1.403927 |
| N7 | C25 | 1.355535 |
| N8 | C16 | 1.453190 |
| N8 | H45 | 1.014329 |
| N8 | H44 | 1.012918 |
| N9 | C27 | 1.452863 |
| N9 | C28 | 1.332940 |
| N9 | C23 | 1.457903 |
| N10 | C30 | 1.317244 |
| N10 | C26 | 1.346861 |
| N11 | H52 | 1.005962 |
| N11 | H53 | 1.007262 |
| N11 | C28 | 1.338308 |
| N12 | C28 | 1.323406 |
| N12 | H51 | 1.039954 |
| N12 | H54 | 1.008350 |
| N13 | C30 | 1.332337 |
| N13 | H56 | 1.005500 |
| N13 | H55 | 1.006608 |
| C14 | C19 | 1.501765 |
| C14 | C15 | 1.539242 |
| C14 | H31 | 1.093594 |
| C15 | C24 | 1.536636 |
| C15 | H32 | 1.099547 |
| C16 | H33 | 1.094477 |
| C16 | C20 | 1.525652 |
| C16 | C18 | 1.543476 |
| C17 | H34 | 1.094601 |
| C17 | C21 | 1.497592 |
| C18 | C22 | 1.511062 |
| C18 | H36 | 1.092095 |
| C18 | H35 | 1.094029 |
| C19 | C21 | 1.325427 |
| C19 | H37 | 1.084406 |
| C20 | H38 | 1.090856 |
| C20 | H39 | 1.095894 |
| C20 | C23 | 1.522678 |
| C21 | H41 | 1.083816 |
| C23 | H43 | 1.090207 |
| C23 | H42 | 1.088722 |
| C25 | C29 | 1.346044 |
| C25 | H46 | 1.081384 |
| C27 | H49 | 1.090891 |
| C27 | H48 | 1.085972 |
| C27 | H47 | 1.092215 |
| C29 | C30 | 1.428715 |
| C29 | H50 | 1.079805 |
Solvation input
| CPCM Dielectric | -0.12146491Eh |
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 | -1477.90258664 | Eh |
| Nuclear Repulsion | 3045.76046549 | Eh |
| Electronic Energy | -4523.66305212 | Eh |
| One Electron Energy | -8076.58239290 | Eh |
| Two Electron Energy | 3552.91934078 | Eh |
| Potential Energy | -2949.49865881 | Eh |
| Kinetic Energy | 1471.59607217 | Eh |
| Virial Ratio | 2.00428549 | |
| Dispersion correction | -0.031329320 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.79992 | 32.44737 | -5.35255 |
| y | 13.27649 | -9.29475 | 3.98174 |
| z | 3.03562 | -1.18861 | 1.84701 |
| μ [Debye] | 17.59459 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.90258664 | Eh |
| Final Single Point Energy | -1477.93391596 | |
| CPCM Dielectric | -0.12146491 | Eh |
| Nuclear Repulsion | 3045.76046549 | Eh |
| Dispersion correction | -0.031329320 | Eh |
Report data
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