GENERAL INFO
| Title: | blasticidin-S_CONF64_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396266 |
| 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 | 1.397828 |
| O1 | C17 | 1.391967 |
| O2 | C22 | 1.213854 |
| O3 | C24 | 1.311268 |
| O3 | H51 | 1.029190 |
| O4 | C24 | 1.202725 |
| O5 | C26 | 1.213663 |
| N6 | C14 | 1.440995 |
| N6 | H40 | 1.007565 |
| N6 | C22 | 1.361240 |
| N7 | C26 | 1.417497 |
| N7 | C17 | 1.466124 |
| N7 | C25 | 1.348177 |
| N8 | H44 | 1.011667 |
| N8 | C16 | 1.451577 |
| N8 | H45 | 1.011185 |
| N9 | C27 | 1.442460 |
| N9 | C28 | 1.362306 |
| N9 | C23 | 1.452135 |
| N10 | C30 | 1.306489 |
| N10 | C26 | 1.352075 |
| N11 | C28 | 1.378067 |
| N11 | H52 | 1.005710 |
| N11 | H53 | 1.005161 |
| N12 | C28 | 1.286553 |
| N12 | H54 | 1.010545 |
| N13 | C30 | 1.346728 |
| N13 | H56 | 1.001462 |
| N13 | H55 | 1.004037 |
| C14 | C19 | 1.498916 |
| C14 | C15 | 1.542504 |
| C14 | H31 | 1.093743 |
| C15 | C24 | 1.523285 |
| C15 | H32 | 1.101232 |
| C16 | C20 | 1.537120 |
| C16 | C18 | 1.528769 |
| C16 | H33 | 1.097340 |
| C17 | C21 | 1.500534 |
| C17 | H34 | 1.096842 |
| C18 | H35 | 1.094176 |
| C18 | H36 | 1.094112 |
| C18 | C22 | 1.516745 |
| C19 | C21 | 1.325031 |
| C19 | H37 | 1.083873 |
| C20 | H39 | 1.096446 |
| C20 | C23 | 1.525821 |
| C20 | H38 | 1.090531 |
| C21 | H41 | 1.081513 |
| C23 | H42 | 1.094024 |
| C23 | H43 | 1.086904 |
| C25 | C29 | 1.350703 |
| C25 | H46 | 1.079754 |
| C27 | H47 | 1.097295 |
| C27 | H49 | 1.088430 |
| C27 | H48 | 1.089602 |
| C29 | C30 | 1.427176 |
| C29 | H50 | 1.079358 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1477.81718752 | Eh |
| Nuclear Repulsion | 3057.95551808 | Eh |
| Electronic Energy | -4535.77270560 | Eh |
| One Electron Energy | -8097.82552079 | Eh |
| Two Electron Energy | 3562.05281519 | Eh |
| Potential Energy | -2949.55678857 | Eh |
| Kinetic Energy | 1471.73960105 | Eh |
| Virial Ratio | 2.00412953 | |
| Dispersion correction | -0.031406603 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -38.28941 | 35.69044 | -2.59898 |
| y | 16.52670 | -13.60142 | 2.92528 |
| z | 2.84485 | -2.35195 | 0.49289 |
| μ [Debye] | 10.02477 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.81718752 | Eh |
| Final Single Point Energy | -1477.84859413 | |
| Nuclear Repulsion | 3057.95551808 | Eh |
| Dispersion correction | -0.031406603 | Eh |
Report data
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