GENERAL INFO
| Title: | blasticidin-S_CONF35_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396271 |
| 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 | 1.398648 |
| O1 | C17 | 1.391327 |
| O2 | C22 | 1.211817 |
| O3 | C24 | 1.308860 |
| O3 | H51 | 1.032794 |
| O4 | C24 | 1.203635 |
| O5 | C26 | 1.213730 |
| N6 | C14 | 1.440935 |
| N6 | C22 | 1.360787 |
| N6 | H40 | 1.006597 |
| N7 | C26 | 1.417379 |
| N7 | C17 | 1.464417 |
| N7 | C25 | 1.348499 |
| N8 | C16 | 1.453226 |
| N8 | H45 | 1.012737 |
| N8 | H44 | 1.011048 |
| N9 | C23 | 1.451608 |
| N9 | C28 | 1.359069 |
| N9 | C27 | 1.441512 |
| N10 | C30 | 1.306604 |
| N10 | C26 | 1.352054 |
| N11 | C28 | 1.377425 |
| N11 | H53 | 1.005048 |
| N11 | H52 | 1.005069 |
| N12 | C28 | 1.288903 |
| N12 | H54 | 1.010482 |
| N13 | C30 | 1.346684 |
| N13 | H56 | 1.001429 |
| N13 | H55 | 1.004016 |
| C14 | C19 | 1.500261 |
| C14 | H31 | 1.093946 |
| C14 | C15 | 1.541510 |
| C15 | C24 | 1.523753 |
| C15 | H32 | 1.100783 |
| C16 | H33 | 1.094851 |
| C16 | C20 | 1.524718 |
| C16 | C18 | 1.544475 |
| C17 | H34 | 1.096980 |
| C17 | C21 | 1.499463 |
| C18 | C22 | 1.515183 |
| C18 | H36 | 1.092153 |
| C18 | H35 | 1.095221 |
| C19 | C21 | 1.324755 |
| C19 | H37 | 1.083986 |
| C20 | H38 | 1.089192 |
| C20 | H39 | 1.096866 |
| C20 | C23 | 1.524438 |
| C21 | H41 | 1.081658 |
| C23 | H43 | 1.090432 |
| C23 | H42 | 1.089384 |
| C25 | C29 | 1.350579 |
| C25 | H46 | 1.079896 |
| C27 | H48 | 1.087283 |
| C27 | H49 | 1.096668 |
| C27 | H47 | 1.091115 |
| C29 | C30 | 1.427123 |
| C29 | H50 | 1.079341 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1477.81884099 | Eh |
| Nuclear Repulsion | 3060.06200802 | Eh |
| Electronic Energy | -4537.88084900 | Eh |
| One Electron Energy | -8102.04715427 | Eh |
| Two Electron Energy | 3564.16630527 | Eh |
| Potential Energy | -2949.57088761 | Eh |
| Kinetic Energy | 1471.75204662 | Eh |
| Virial Ratio | 2.00412216 | |
| Dispersion correction | -0.031713882 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.37181 | 34.86235 | -2.50946 |
| y | 14.59739 | -12.51299 | 2.08440 |
| z | 1.46940 | -0.53712 | 0.93228 |
| μ [Debye] | 8.62388 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.81884099 | Eh |
| Final Single Point Energy | -1477.85055487 | |
| Nuclear Repulsion | 3060.06200802 | Eh |
| Dispersion correction | -0.031713882 | Eh |
Report data
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