GENERAL INFO
| Title: | blasticidin-S_CONF112_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446367 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H27N8O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.393661 |
| O1 | C17 | 1.406127 |
| O2 | C22 | 1.212903 |
| O3 | H56 | 0.968577 |
| O3 | C24 | 1.337855 |
| O4 | C24 | 1.196592 |
| O5 | C26 | 1.211934 |
| N6 | C14 | 1.445695 |
| N6 | H40 | 1.007031 |
| N6 | C22 | 1.355989 |
| N7 | C26 | 1.424162 |
| N7 | C25 | 1.352705 |
| N7 | C17 | 1.450952 |
| N8 | H45 | 1.014125 |
| N8 | C16 | 1.462643 |
| N8 | H44 | 1.013315 |
| N9 | C28 | 1.323448 |
| N9 | C23 | 1.463229 |
| N9 | C27 | 1.458341 |
| N10 | C26 | 1.348510 |
| N10 | C30 | 1.306731 |
| N11 | C28 | 1.326768 |
| N11 | H52 | 1.005457 |
| N11 | H51 | 1.044364 |
| N12 | C28 | 1.351686 |
| N12 | H57 | 1.006825 |
| N12 | H53 | 1.007711 |
| N13 | C30 | 1.340269 |
| N13 | H55 | 1.001751 |
| N13 | H54 | 1.004634 |
| C14 | H31 | 1.093145 |
| C14 | C19 | 1.500601 |
| C14 | C15 | 1.537186 |
| C15 | H32 | 1.100646 |
| C15 | C24 | 1.518710 |
| C16 | H33 | 1.096296 |
| C16 | C20 | 1.525652 |
| C16 | C18 | 1.543143 |
| C17 | C21 | 1.500621 |
| C17 | H34 | 1.095675 |
| C18 | H35 | 1.093451 |
| C18 | H36 | 1.091880 |
| C18 | C22 | 1.519470 |
| C19 | C21 | 1.325544 |
| C19 | H37 | 1.083566 |
| C20 | H38 | 1.089272 |
| C20 | H39 | 1.095235 |
| C20 | C23 | 1.523495 |
| C21 | H41 | 1.082407 |
| C23 | H43 | 1.089068 |
| C23 | H42 | 1.090792 |
| C25 | H46 | 1.080045 |
| C25 | C29 | 1.346729 |
| C27 | H47 | 1.088951 |
| C27 | H49 | 1.086148 |
| C27 | H48 | 1.091946 |
| C29 | C30 | 1.433388 |
| C29 | H50 | 1.079358 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.22382187 | Eh |
| Nuclear Repulsion | 3119.45733845 | Eh |
| Electronic Energy | -4597.68116031 | Eh |
| One Electron Energy | -8195.76022943 | Eh |
| Two Electron Energy | 3598.07906912 | Eh |
| Potential Energy | -2950.32794776 | Eh |
| Kinetic Energy | 1472.10412589 | Eh |
| Virial Ratio | 2.00415711 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.47211 | -31.15234 | 8.31977 |
| y | -0.56029 | -0.84893 | -1.40922 |
| z | 2.43687 | -3.71040 | -1.27353 |
| μ [Debye] | 21.69129 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.22382187 | Eh |
| Dispersion correction | -0.03347727 | Eh |
| Final Single Point Energy | -1478.25729914 | Eh |
| Nuclear Repulsion | 3119.45733845 | Eh |
Report data
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