GENERAL INFO
| Title: | blasticidin-S_CONF55_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396258 |
| 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 | 1.412023 |
| O1 | C17 | 1.401274 |
| O2 | C22 | 1.229986 |
| O3 | C24 | 1.255713 |
| O4 | C24 | 1.239665 |
| O5 | C26 | 1.230550 |
| N6 | C14 | 1.446406 |
| N6 | H40 | 1.009492 |
| N6 | C22 | 1.342465 |
| N7 | C26 | 1.398877 |
| N7 | C17 | 1.460456 |
| N7 | C25 | 1.356814 |
| N8 | C16 | 1.452627 |
| N8 | H45 | 1.014460 |
| N8 | H44 | 1.013037 |
| N9 | C28 | 1.335047 |
| N9 | C27 | 1.452567 |
| N9 | C23 | 1.461884 |
| N10 | C26 | 1.344562 |
| N10 | C30 | 1.320882 |
| N11 | C28 | 1.331588 |
| N11 | H53 | 1.007218 |
| N11 | H52 | 1.006814 |
| N12 | C28 | 1.328897 |
| N12 | H54 | 1.008623 |
| N12 | H51 | 1.029940 |
| N13 | H56 | 1.005999 |
| N13 | C30 | 1.330119 |
| N13 | H55 | 1.006340 |
| C14 | C15 | 1.537043 |
| C14 | H31 | 1.095118 |
| C14 | C19 | 1.502883 |
| C15 | C24 | 1.536420 |
| C15 | H32 | 1.098886 |
| C16 | C18 | 1.545341 |
| C16 | H33 | 1.094475 |
| C16 | C20 | 1.525700 |
| C17 | H34 | 1.093926 |
| C17 | C21 | 1.496174 |
| C18 | H36 | 1.092000 |
| C18 | C22 | 1.509280 |
| C18 | H35 | 1.092791 |
| C19 | C21 | 1.324714 |
| C19 | H37 | 1.083830 |
| C20 | H38 | 1.090384 |
| C20 | H39 | 1.094689 |
| C20 | C23 | 1.523233 |
| C21 | H41 | 1.083531 |
| C23 | H43 | 1.085646 |
| C23 | H42 | 1.091384 |
| C25 | C29 | 1.345508 |
| C25 | H46 | 1.080373 |
| C27 | H48 | 1.086878 |
| C27 | H47 | 1.089701 |
| C27 | H49 | 1.088899 |
| C29 | H50 | 1.079465 |
| C29 | C30 | 1.426824 |
Solvation input
| CPCM Dielectric | -0.14663160Eh |
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 | -1477.90672999 | Eh |
| Nuclear Repulsion | 3088.23464519 | Eh |
| Electronic Energy | -4566.14137518 | Eh |
| One Electron Energy | -8160.68498682 | Eh |
| Two Electron Energy | 3594.54361163 | Eh |
| Potential Energy | -2949.50203472 | Eh |
| Kinetic Energy | 1471.59530473 | Eh |
| Virial Ratio | 2.00428883 | |
| Dispersion correction | -0.033401811 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -36.01441 | 28.97512 | -7.03929 |
| y | 12.54470 | -8.79564 | 3.74906 |
| z | 3.80417 | -3.24844 | 0.55574 |
| μ [Debye] | 20.32102 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.90672999 | Eh |
| Final Single Point Energy | -1477.9401318 | |
| CPCM Dielectric | -0.1466316 | Eh |
| Nuclear Repulsion | 3088.23464519 | Eh |
| Dispersion correction | -0.033401811 | Eh |
Report data
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