GENERAL INFO
| Title: | blasticidin-S_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396272 |
| 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 | 1.408127 |
| O1 | C15 | 1.399275 |
| O2 | C22 | 1.216653 |
| O3 | C24 | 1.331887 |
| O3 | H51 | 0.966354 |
| O4 | C24 | 1.200393 |
| O5 | C26 | 1.217987 |
| N6 | C14 | 1.438703 |
| N6 | H40 | 1.029263 |
| N6 | C22 | 1.351624 |
| N7 | C17 | 1.457307 |
| N7 | C26 | 1.415506 |
| N7 | C25 | 1.352728 |
| N8 | H45 | 1.025306 |
| N8 | C16 | 1.456503 |
| N8 | H44 | 1.013256 |
| N9 | C28 | 1.376776 |
| N9 | C27 | 1.442966 |
| N9 | C23 | 1.447601 |
| N10 | C30 | 1.307932 |
| N10 | C26 | 1.348721 |
| N11 | H52 | 1.003820 |
| N11 | H53 | 1.008846 |
| N11 | C28 | 1.372097 |
| N12 | C28 | 1.284274 |
| N12 | H54 | 1.010640 |
| N13 | C30 | 1.343147 |
| N13 | H55 | 1.004084 |
| N13 | H56 | 1.001596 |
| C14 | H31 | 1.093093 |
| C14 | C19 | 1.500571 |
| C14 | C15 | 1.543975 |
| C15 | C24 | 1.520928 |
| C15 | H32 | 1.093297 |
| C16 | C18 | 1.533024 |
| C16 | H33 | 1.095505 |
| C16 | C20 | 1.529580 |
| C17 | H34 | 1.094009 |
| C17 | C21 | 1.497796 |
| C18 | C22 | 1.523491 |
| C18 | H36 | 1.090717 |
| C18 | H35 | 1.096410 |
| C19 | H37 | 1.082176 |
| C19 | C21 | 1.325026 |
| C20 | C23 | 1.532198 |
| C20 | H39 | 1.096697 |
| C20 | H38 | 1.095599 |
| C21 | H41 | 1.083113 |
| C23 | H43 | 1.088145 |
| C23 | H42 | 1.094222 |
| C25 | H46 | 1.079981 |
| C25 | C29 | 1.348087 |
| C27 | H49 | 1.088335 |
| C27 | H48 | 1.093718 |
| C27 | H47 | 1.093352 |
| C29 | H50 | 1.079368 |
| C29 | C30 | 1.426582 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1477.81753417 | Eh |
| Nuclear Repulsion | 3206.17869798 | Eh |
| Electronic Energy | -4683.99623214 | Eh |
| One Electron Energy | -8394.87126699 | Eh |
| Two Electron Energy | 3710.87503485 | Eh |
| Potential Energy | -2949.56186007 | Eh |
| Kinetic Energy | 1471.74432591 | Eh |
| Virial Ratio | 2.00412654 | |
| Dispersion correction | -0.034141351 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.19966 | 21.52885 | 1.32919 |
| y | 19.04401 | -19.30022 | -0.25621 |
| z | 0.26453 | -0.25823 | 0.00630 |
| μ [Debye] | 3.44077 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.81753417 | Eh |
| Final Single Point Energy | -1477.85167552 | |
| Nuclear Repulsion | 3206.17869798 | Eh |
| Dispersion correction | -0.034141351 | Eh |
Report data
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