GENERAL INFO
| Title: | blasticidin-S_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446379 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H27N8O5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.385507 |
| O1 | C17 | 1.417127 |
| O2 | C22 | 1.207555 |
| O3 | C24 | 1.194929 |
| O4 | C16 | 1.439093 |
| O4 | C24 | 1.346895 |
| O5 | C26 | 1.212829 |
| N6 | C22 | 1.376798 |
| N6 | H40 | 1.009384 |
| N6 | C14 | 1.450023 |
| N7 | C25 | 1.359001 |
| N7 | C17 | 1.430176 |
| N7 | C26 | 1.429419 |
| N8 | H44 | 1.010130 |
| N8 | H45 | 1.010422 |
| N8 | H57 | 1.014416 |
| N9 | C23 | 1.460385 |
| N9 | C27 | 1.456304 |
| N9 | C28 | 1.325372 |
| N10 | C30 | 1.316933 |
| N10 | C26 | 1.345516 |
| N11 | C28 | 1.334131 |
| N11 | H51 | 1.002964 |
| N11 | H52 | 1.004947 |
| N12 | H56 | 1.007470 |
| N12 | C28 | 1.335597 |
| N12 | H53 | 1.006180 |
| N13 | H54 | 1.035302 |
| N13 | H55 | 1.002869 |
| N13 | C30 | 1.328425 |
| C14 | C19 | 1.498341 |
| C14 | H31 | 1.093124 |
| C14 | C15 | 1.546026 |
| C15 | H32 | 1.101829 |
| C15 | C24 | 1.509966 |
| C16 | C18 | 1.550509 |
| C16 | H33 | 1.092795 |
| C16 | C20 | 1.525163 |
| C17 | C21 | 1.504834 |
| C17 | H34 | 1.096715 |
| C18 | H35 | 1.091760 |
| C18 | C22 | 1.513915 |
| C18 | H36 | 1.089649 |
| C19 | H37 | 1.083339 |
| C19 | C21 | 1.328814 |
| C20 | H38 | 1.089528 |
| C20 | H39 | 1.092953 |
| C20 | C23 | 1.535581 |
| C21 | H41 | 1.083613 |
| C23 | H42 | 1.090283 |
| C23 | H43 | 1.089839 |
| C25 | H46 | 1.082258 |
| C25 | C29 | 1.342128 |
| C27 | H48 | 1.088296 |
| C27 | H47 | 1.090436 |
| C27 | H49 | 1.086953 |
| C29 | H50 | 1.079637 |
| C29 | C30 | 1.440119 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1478.19687130 | Eh |
| Nuclear Repulsion | 3196.79628888 | Eh |
| Electronic Energy | -4674.99316018 | Eh |
| One Electron Energy | -8350.97187796 | Eh |
| Two Electron Energy | 3675.97871777 | Eh |
| Potential Energy | -2950.29786629 | Eh |
| Kinetic Energy | 1472.10099498 | Eh |
| Virial Ratio | 2.00414094 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.41400 | 3.63036 | -3.78364 |
| y | 11.16166 | -9.11792 | 2.04374 |
| z | 0.17147 | -1.01933 | -0.84786 |
| μ [Debye] | 11.14097 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1478.1968713 | Eh |
| Dispersion correction | -0.03298818 | Eh |
| Final Single Point Energy | -1478.22985948 | Eh |
| Nuclear Repulsion | 3196.79628888 | Eh |
Report data
This HTML file
