GENERAL INFO
| Title: | blasticidin-S_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452168 |
| 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 | C17 | 1.410129 |
| O1 | C15 | 1.398188 |
| O2 | C22 | 1.217094 |
| O3 | C24 | 1.197893 |
| O4 | C24 | 1.335704 |
| O4 | C16 | 1.449328 |
| O5 | C26 | 1.227129 |
| N6 | C14 | 1.448651 |
| N6 | H40 | 1.012036 |
| N6 | C22 | 1.369785 |
| N7 | C25 | 1.358525 |
| N7 | C17 | 1.452813 |
| N7 | C26 | 1.406890 |
| N8 | H45 | 1.012334 |
| N8 | H57 | 1.012547 |
| N8 | H44 | 1.012271 |
| N9 | C23 | 1.456955 |
| N9 | C27 | 1.454530 |
| N9 | C28 | 1.328570 |
| N10 | C26 | 1.342354 |
| N10 | C30 | 1.323616 |
| N11 | H52 | 1.007870 |
| N11 | C28 | 1.332246 |
| N11 | H51 | 1.005470 |
| N12 | H56 | 1.006916 |
| N12 | H53 | 1.007847 |
| N12 | C28 | 1.331151 |
| N13 | H54 | 1.038741 |
| N13 | H55 | 1.006396 |
| N13 | C30 | 1.324770 |
| C14 | C19 | 1.494260 |
| C14 | H31 | 1.093511 |
| C14 | C15 | 1.547219 |
| C15 | H32 | 1.098775 |
| C15 | C24 | 1.516673 |
| C16 | C18 | 1.551127 |
| C16 | H33 | 1.090965 |
| C16 | C20 | 1.522612 |
| C17 | C21 | 1.501576 |
| C17 | H34 | 1.093580 |
| C18 | H36 | 1.089270 |
| C18 | C22 | 1.505216 |
| C18 | H35 | 1.090985 |
| C19 | H37 | 1.083721 |
| C19 | C21 | 1.326292 |
| C20 | C23 | 1.528184 |
| C20 | H38 | 1.089948 |
| C20 | H39 | 1.092646 |
| C21 | H41 | 1.083535 |
| C23 | H42 | 1.089391 |
| C23 | H43 | 1.089709 |
| C25 | C29 | 1.343795 |
| C25 | H46 | 1.081236 |
| C27 | H49 | 1.090255 |
| C27 | H48 | 1.090084 |
| C27 | H47 | 1.085913 |
| C29 | H50 | 1.080082 |
| C29 | C30 | 1.433752 |
Solvation input
| CPCM Dielectric | -0.14915824Eh |
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 | -1478.31627346 | Eh |
| Nuclear Repulsion | 3152.27929835 | Eh |
| Electronic Energy | -4630.59557181 | Eh |
| One Electron Energy | -8262.70220721 | Eh |
| Two Electron Energy | 3632.10663539 | Eh |
| Potential Energy | -2950.30293712 | Eh |
| Kinetic Energy | 1471.98666366 | Eh |
| Virial Ratio | 2.00430005 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.89102 | 1.31300 | -6.57802 |
| y | 11.27416 | -7.95586 | 3.31830 |
| z | 4.07701 | -4.50101 | -0.42400 |
| μ [Debye] | 18.75792 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.31627346 | Eh |
| Dispersion correction | -0.03254642 | Eh |
| Final Single Point Energy | -1478.34881988 | Eh |
| CPCM Dielectric | -0.14915824 | Eh |
| Nuclear Repulsion | 3152.27929835 | Eh |
Report data
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