GENERAL INFO
| Title: | blasticidin-S_CONF116_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446375 |
| 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 | 1.404337 |
| O1 | C17 | 1.410874 |
| O2 | C22 | 1.227367 |
| O3 | C24 | 1.319035 |
| O3 | H56 | 0.978692 |
| O4 | C24 | 1.205348 |
| O5 | C26 | 1.228958 |
| N6 | C14 | 1.443749 |
| N6 | H40 | 1.010178 |
| N6 | C22 | 1.345917 |
| N7 | C17 | 1.446834 |
| N7 | C26 | 1.404255 |
| N7 | C25 | 1.359788 |
| N8 | C16 | 1.457307 |
| N8 | H45 | 1.014730 |
| N8 | H44 | 1.013625 |
| N9 | C28 | 1.326426 |
| N9 | C23 | 1.459875 |
| N9 | C27 | 1.456817 |
| N10 | C30 | 1.320824 |
| N10 | C26 | 1.344461 |
| N11 | C28 | 1.327482 |
| N11 | H52 | 1.035398 |
| N11 | H51 | 1.008824 |
| N12 | H57 | 1.010640 |
| N12 | H53 | 1.010220 |
| N12 | C28 | 1.350673 |
| N13 | C30 | 1.328791 |
| N13 | H55 | 1.006127 |
| N13 | H54 | 1.006733 |
| C14 | H31 | 1.094371 |
| C14 | C19 | 1.504440 |
| C14 | C15 | 1.538838 |
| C15 | H32 | 1.099666 |
| C15 | C24 | 1.517641 |
| C16 | C20 | 1.524482 |
| C16 | C18 | 1.541328 |
| C16 | H33 | 1.093649 |
| C17 | H34 | 1.093624 |
| C17 | C21 | 1.496444 |
| C18 | H36 | 1.091002 |
| C18 | H35 | 1.093070 |
| C18 | C22 | 1.509976 |
| C19 | H37 | 1.083443 |
| C19 | C21 | 1.325254 |
| C20 | H38 | 1.091993 |
| C20 | H39 | 1.094592 |
| C20 | C23 | 1.522263 |
| C21 | H41 | 1.083228 |
| C23 | H43 | 1.088821 |
| C23 | H42 | 1.089411 |
| C25 | C29 | 1.343237 |
| C25 | H46 | 1.081626 |
| C27 | H47 | 1.090681 |
| C27 | H49 | 1.089439 |
| C27 | H48 | 1.085445 |
| C29 | C30 | 1.428902 |
| C29 | H50 | 1.079597 |
Solvation input
| CPCM Dielectric | -0.19522935Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.36524593 | Eh |
| Nuclear Repulsion | 3120.35821630 | Eh |
| Electronic Energy | -4598.72346223 | Eh |
| One Electron Energy | -8196.65290307 | Eh |
| Two Electron Energy | 3597.92944085 | Eh |
| Potential Energy | -2950.34227954 | Eh |
| Kinetic Energy | 1471.97703362 | Eh |
| Virial Ratio | 2.00433989 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.94792 | -29.27787 | 9.67005 |
| y | 1.59000 | -2.15227 | -0.56227 |
| z | 4.55227 | -5.12623 | -0.57396 |
| μ [Debye] | 24.66400 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.36524593 | Eh |
| Dispersion correction | -0.03340619 | Eh |
| Final Single Point Energy | -1478.39865212 | Eh |
| CPCM Dielectric | -0.19522935 | Eh |
| Nuclear Repulsion | 3120.3582163 | Eh |
Report data
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