GENERAL INFO
| Title: | blasticidin-S_CONF56_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396267 |
| 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 | 1.397926 |
| O1 | C17 | 1.394002 |
| O2 | C22 | 1.214826 |
| O3 | H51 | 1.033139 |
| O3 | C24 | 1.309389 |
| O4 | C24 | 1.202280 |
| O5 | C26 | 1.213365 |
| N6 | C14 | 1.442854 |
| N6 | H40 | 1.006030 |
| N6 | C22 | 1.356817 |
| N7 | C26 | 1.418031 |
| N7 | C17 | 1.462230 |
| N7 | C25 | 1.348499 |
| N8 | C16 | 1.450900 |
| N8 | H45 | 1.012496 |
| N8 | H44 | 1.010541 |
| N9 | C23 | 1.454348 |
| N9 | C27 | 1.447443 |
| N9 | C28 | 1.360116 |
| N10 | C26 | 1.351991 |
| N10 | C30 | 1.306181 |
| N11 | C28 | 1.369179 |
| N11 | H53 | 1.003269 |
| N11 | H52 | 1.004387 |
| N12 | C28 | 1.291314 |
| N12 | H54 | 1.010421 |
| N13 | C30 | 1.346079 |
| N13 | H56 | 1.001343 |
| N13 | H55 | 1.003948 |
| C14 | C15 | 1.538584 |
| C14 | H31 | 1.094157 |
| C14 | C19 | 1.502161 |
| C15 | C24 | 1.525410 |
| C15 | H32 | 1.101208 |
| C16 | C18 | 1.547541 |
| C16 | H33 | 1.094540 |
| C16 | C20 | 1.527920 |
| C17 | H34 | 1.096540 |
| C17 | C21 | 1.500132 |
| C18 | H36 | 1.092756 |
| C18 | C22 | 1.515692 |
| C18 | H35 | 1.094335 |
| C19 | C21 | 1.324957 |
| C19 | H37 | 1.083657 |
| C20 | H38 | 1.089710 |
| C20 | H39 | 1.095854 |
| C20 | C23 | 1.527362 |
| C21 | H41 | 1.082169 |
| C23 | H42 | 1.095244 |
| C23 | H43 | 1.087874 |
| C25 | H46 | 1.079971 |
| C25 | C29 | 1.350178 |
| C27 | H48 | 1.090939 |
| C27 | H47 | 1.091761 |
| C27 | H49 | 1.085603 |
| C29 | C30 | 1.428002 |
| C29 | H50 | 1.079372 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1477.81580798 | Eh |
| Nuclear Repulsion | 3102.02239630 | Eh |
| Electronic Energy | -4579.83820428 | Eh |
| One Electron Energy | -8185.93729327 | Eh |
| Two Electron Energy | 3606.09908899 | Eh |
| Potential Energy | -2949.56041243 | Eh |
| Kinetic Energy | 1471.74460444 | Eh |
| Virial Ratio | 2.00412517 | |
| Dispersion correction | -0.033720175 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -34.92245 | 31.98403 | -2.93842 |
| y | 12.64537 | -10.92363 | 1.72174 |
| z | 2.41079 | -2.60972 | -0.19893 |
| μ [Debye] | 8.67133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.81580798 | Eh |
| Final Single Point Energy | -1477.84952816 | |
| Nuclear Repulsion | 3102.0223963 | Eh |
| Dispersion correction | -0.033720175 | Eh |
Report data
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