GENERAL INFO
| Title: | blasticidin-S_CONF13_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396275 |
| 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 | 1.402229 |
| O1 | C17 | 1.401150 |
| O2 | C22 | 1.220613 |
| O3 | H51 | 0.966462 |
| O3 | C24 | 1.331109 |
| O4 | C24 | 1.199657 |
| O5 | C26 | 1.223454 |
| N6 | C14 | 1.443109 |
| N6 | H40 | 1.029335 |
| N6 | C22 | 1.353745 |
| N7 | C26 | 1.410640 |
| N7 | C17 | 1.470854 |
| N7 | C25 | 1.346903 |
| N8 | H45 | 1.012376 |
| N8 | C16 | 1.449080 |
| N8 | H44 | 1.012001 |
| N9 | C28 | 1.368973 |
| N9 | C23 | 1.444123 |
| N9 | C27 | 1.442698 |
| N10 | C26 | 1.344393 |
| N10 | C30 | 1.311249 |
| N11 | H53 | 1.012161 |
| N11 | H52 | 1.002248 |
| N11 | C28 | 1.363700 |
| N12 | H54 | 1.012781 |
| N12 | C28 | 1.293933 |
| N13 | H55 | 1.003925 |
| N13 | H56 | 1.001460 |
| N13 | C30 | 1.343495 |
| C14 | H31 | 1.090698 |
| C14 | C15 | 1.540190 |
| C14 | C19 | 1.498371 |
| C15 | C24 | 1.521967 |
| C15 | H32 | 1.094613 |
| C16 | C18 | 1.548806 |
| C16 | C20 | 1.527107 |
| C16 | H33 | 1.096883 |
| C17 | H34 | 1.092666 |
| C17 | C21 | 1.499483 |
| C18 | H36 | 1.091962 |
| C18 | H35 | 1.091750 |
| C18 | C22 | 1.512508 |
| C19 | H37 | 1.082217 |
| C19 | C21 | 1.324709 |
| C20 | H38 | 1.094001 |
| C20 | H39 | 1.093066 |
| C20 | C23 | 1.528500 |
| C21 | H41 | 1.081320 |
| C23 | H42 | 1.093855 |
| C23 | H43 | 1.087981 |
| C25 | C29 | 1.352186 |
| C25 | H46 | 1.077245 |
| C27 | H48 | 1.093828 |
| C27 | H49 | 1.087524 |
| C27 | H47 | 1.093997 |
| C29 | H50 | 1.079374 |
| C29 | C30 | 1.422823 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1477.81764577 | Eh |
| Nuclear Repulsion | 3240.11024124 | Eh |
| Electronic Energy | -4717.92788701 | Eh |
| One Electron Energy | -8461.98482916 | Eh |
| Two Electron Energy | 3744.05694215 | Eh |
| Potential Energy | -2949.54773500 | Eh |
| Kinetic Energy | 1471.73008923 | Eh |
| Virial Ratio | 2.00413633 | |
| Dispersion correction | -0.036060840 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.42445 | 20.03458 | 1.61013 |
| y | 17.12154 | -17.13840 | -0.01686 |
| z | 6.06159 | -5.35983 | 0.70176 |
| μ [Debye] | 4.46466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.81764577 | Eh |
| Final Single Point Energy | -1477.8537066 | |
| Nuclear Repulsion | 3240.11024124 | Eh |
| Dispersion correction | -0.036060840 | Eh |
Report data
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