GENERAL INFO
| Title: | blasticidin-S_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396265 |
| 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 | C17 | 1.409687 |
| O1 | C15 | 1.398380 |
| O2 | C22 | 1.216885 |
| O3 | C24 | 1.332353 |
| O3 | H51 | 0.966340 |
| O4 | C24 | 1.200208 |
| O5 | C26 | 1.217655 |
| N6 | C14 | 1.439021 |
| N6 | H40 | 1.029418 |
| N6 | C22 | 1.350777 |
| N7 | C17 | 1.454023 |
| N7 | C26 | 1.415284 |
| N7 | C25 | 1.352716 |
| N8 | H45 | 1.025762 |
| N8 | C16 | 1.457398 |
| N8 | H44 | 1.013534 |
| N9 | C28 | 1.375149 |
| N9 | C27 | 1.438869 |
| N9 | C23 | 1.445480 |
| N10 | C26 | 1.348021 |
| N10 | C30 | 1.308153 |
| N11 | H52 | 1.005055 |
| N11 | H53 | 1.011148 |
| N11 | C28 | 1.375859 |
| N12 | C28 | 1.285255 |
| N12 | H54 | 1.010715 |
| N13 | H55 | 1.004151 |
| N13 | H56 | 1.001509 |
| N13 | C30 | 1.342419 |
| C14 | H31 | 1.092836 |
| C14 | C19 | 1.501342 |
| C14 | C15 | 1.543680 |
| C15 | C24 | 1.520820 |
| C15 | H32 | 1.093513 |
| C16 | C18 | 1.533314 |
| C16 | H33 | 1.095543 |
| C16 | C20 | 1.530364 |
| C17 | H34 | 1.093803 |
| C17 | C21 | 1.498879 |
| C18 | C22 | 1.522876 |
| C18 | H36 | 1.090676 |
| C18 | H35 | 1.096740 |
| C19 | H37 | 1.082113 |
| C19 | C21 | 1.325200 |
| C20 | C23 | 1.529576 |
| C20 | H39 | 1.096914 |
| C20 | H38 | 1.095653 |
| C21 | H41 | 1.083173 |
| C23 | H43 | 1.088275 |
| C23 | H42 | 1.094139 |
| C25 | C29 | 1.348046 |
| C25 | H46 | 1.080279 |
| C27 | H49 | 1.097279 |
| C27 | H48 | 1.088855 |
| C27 | H47 | 1.091532 |
| C29 | H50 | 1.079406 |
| C29 | C30 | 1.427382 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1477.81913217 | Eh |
| Nuclear Repulsion | 3194.89213053 | Eh |
| Electronic Energy | -4672.71126270 | Eh |
| One Electron Energy | -8372.01905793 | Eh |
| Two Electron Energy | 3699.30779522 | Eh |
| Potential Energy | -2949.56443848 | Eh |
| Kinetic Energy | 1471.74530631 | Eh |
| Virial Ratio | 2.00412695 | |
| Dispersion correction | -0.033765919 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.01247 | 21.29941 | 1.28694 |
| y | 19.75027 | -20.42853 | -0.67827 |
| z | -0.29323 | 0.16596 | -0.12727 |
| μ [Debye] | 3.71177 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.81913217 | Eh |
| Final Single Point Energy | -1477.85289809 | |
| Nuclear Repulsion | 3194.89213053 | Eh |
| Dispersion correction | -0.033765919 | Eh |
Report data
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