GENERAL INFO
| Title: | blasticidin-S_CONF112_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452164 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C17H27N8O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.404323 |
| O1 | C17 | 1.410319 |
| O2 | C22 | 1.227336 |
| O3 | C24 | 1.318896 |
| O3 | H56 | 0.978337 |
| O4 | C24 | 1.205288 |
| O5 | C26 | 1.229140 |
| N6 | C14 | 1.443484 |
| N6 | H40 | 1.010199 |
| N6 | C22 | 1.345934 |
| N7 | C17 | 1.448028 |
| N7 | C26 | 1.402748 |
| N7 | C25 | 1.359935 |
| N8 | H45 | 1.014736 |
| N8 | C16 | 1.457231 |
| N8 | H44 | 1.013608 |
| N9 | C28 | 1.326756 |
| N9 | C23 | 1.459848 |
| N9 | C27 | 1.456798 |
| N10 | C30 | 1.320899 |
| N10 | C26 | 1.344847 |
| N11 | C28 | 1.327702 |
| N11 | H52 | 1.008954 |
| N11 | H51 | 1.035385 |
| N12 | H57 | 1.010531 |
| N12 | H53 | 1.009934 |
| N12 | C28 | 1.349265 |
| N13 | C30 | 1.328862 |
| N13 | H55 | 1.006239 |
| N13 | H54 | 1.006798 |
| C14 | H31 | 1.094398 |
| C14 | C19 | 1.504374 |
| C14 | C15 | 1.538253 |
| C15 | H32 | 1.099377 |
| C15 | C24 | 1.517625 |
| C16 | H33 | 1.093746 |
| C16 | C20 | 1.524634 |
| C16 | C18 | 1.541157 |
| C17 | H34 | 1.093468 |
| C17 | C21 | 1.496235 |
| C18 | H36 | 1.091011 |
| C18 | H35 | 1.093145 |
| C18 | C22 | 1.509742 |
| C19 | H37 | 1.083422 |
| C19 | C21 | 1.325232 |
| C20 | H38 | 1.092109 |
| C20 | H39 | 1.094583 |
| C20 | C23 | 1.522433 |
| C21 | H41 | 1.083168 |
| C23 | H43 | 1.088848 |
| C23 | H42 | 1.089419 |
| C25 | H46 | 1.081584 |
| C25 | C29 | 1.343095 |
| C27 | H48 | 1.090709 |
| C27 | H47 | 1.089388 |
| C27 | H49 | 1.085373 |
| C29 | C30 | 1.428989 |
| C29 | H50 | 1.079575 |
Solvation input
| CPCM Dielectric | -0.19546817Eh |
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 | -1478.36509750 | Eh |
| Nuclear Repulsion | 3122.28232562 | Eh |
| Electronic Energy | -4600.64742312 | Eh |
| One Electron Energy | -8200.42421448 | Eh |
| Two Electron Energy | 3599.77679136 | Eh |
| Potential Energy | -2950.34549633 | Eh |
| Kinetic Energy | 1471.98039883 | Eh |
| Virial Ratio | 2.00433749 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 39.01317 | -29.18153 | 9.83164 |
| y | 1.17822 | -1.82820 | -0.64998 |
| z | 4.66697 | -5.24725 | -0.58028 |
| μ [Debye] | 25.08798 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.3650975 | Eh |
| Dispersion correction | -0.03346836 | Eh |
| Final Single Point Energy | -1478.39856586 | Eh |
| CPCM Dielectric | -0.19546817 | Eh |
| Nuclear Repulsion | 3122.28232562 | Eh |
Report data
This HTML file
