GENERAL INFO
| Title: | blasticidin-S_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396260 |
| 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 | 1.410022 |
| O1 | C17 | 1.396553 |
| O2 | C22 | 1.225836 |
| O3 | C24 | 1.258365 |
| O4 | C24 | 1.234602 |
| O5 | C26 | 1.225777 |
| N6 | C14 | 1.445369 |
| N6 | H40 | 1.009492 |
| N6 | C22 | 1.344908 |
| N7 | C26 | 1.402418 |
| N7 | C17 | 1.462403 |
| N7 | C25 | 1.354291 |
| N8 | C16 | 1.451698 |
| N8 | H45 | 1.014186 |
| N8 | H44 | 1.012761 |
| N9 | C28 | 1.334493 |
| N9 | C27 | 1.452476 |
| N9 | C23 | 1.459809 |
| N10 | C26 | 1.345924 |
| N10 | C30 | 1.317737 |
| N11 | C28 | 1.334613 |
| N11 | H53 | 1.007870 |
| N11 | H52 | 1.007311 |
| N12 | C28 | 1.325378 |
| N12 | H54 | 1.008402 |
| N12 | H51 | 1.041876 |
| N13 | H56 | 1.005563 |
| N13 | C30 | 1.332450 |
| N13 | H55 | 1.006692 |
| C14 | C15 | 1.537095 |
| C14 | H31 | 1.095104 |
| C14 | C19 | 1.503268 |
| C15 | C24 | 1.538213 |
| C15 | H32 | 1.099595 |
| C16 | C18 | 1.544980 |
| C16 | H33 | 1.094606 |
| C16 | C20 | 1.527531 |
| C17 | H34 | 1.094930 |
| C17 | C21 | 1.497254 |
| C18 | H36 | 1.092203 |
| C18 | C22 | 1.511715 |
| C18 | H35 | 1.093217 |
| C19 | C21 | 1.325011 |
| C19 | H37 | 1.084196 |
| C20 | H38 | 1.090746 |
| C20 | H39 | 1.094847 |
| C20 | C23 | 1.523603 |
| C21 | H41 | 1.083778 |
| C23 | H42 | 1.092918 |
| C23 | H43 | 1.087097 |
| C25 | C29 | 1.347133 |
| C25 | H46 | 1.080308 |
| C27 | H48 | 1.086522 |
| C27 | H47 | 1.089132 |
| C27 | H49 | 1.090326 |
| C29 | H50 | 1.079671 |
| C29 | C30 | 1.427716 |
Solvation input
| CPCM Dielectric | -0.11598748Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1477.89784343 | Eh |
| Nuclear Repulsion | 3092.59209211 | Eh |
| Electronic Energy | -4570.48993554 | Eh |
| One Electron Energy | -8169.28780526 | Eh |
| Two Electron Energy | 3598.79786971 | Eh |
| Potential Energy | -2949.49822915 | Eh |
| Kinetic Energy | 1471.60038572 | Eh |
| Virial Ratio | 2.00427933 | |
| Dispersion correction | -0.033473706 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -35.74343 | 29.15441 | -6.58902 |
| y | 12.62075 | -8.79662 | 3.82413 |
| z | 3.43361 | -3.24266 | 0.19095 |
| μ [Debye] | 19.37038 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.89784343 | Eh |
| Final Single Point Energy | -1477.93131714 | |
| CPCM Dielectric | -0.11598748 | Eh |
| Nuclear Repulsion | 3092.59209211 | Eh |
| Dispersion correction | -0.033473706 | Eh |
Report data
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