GENERAL INFO
| Title: | blasticidin-S_CONF80_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271189 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H26N8O5 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.412000 |
| O1 | C17 | 1.397678 |
| O2 | C22 | 1.224256 |
| O3 | C24 | 1.258321 |
| O4 | C24 | 1.234805 |
| O5 | C26 | 1.225220 |
| N6 | C14 | 1.442657 |
| N6 | C22 | 1.347140 |
| N6 | H40 | 1.009759 |
| N7 | C17 | 1.459827 |
| N7 | C26 | 1.403433 |
| N7 | C25 | 1.355073 |
| N8 | C16 | 1.457602 |
| N8 | H45 | 1.013350 |
| N8 | H44 | 1.012472 |
| N9 | C23 | 1.457391 |
| N9 | C27 | 1.453274 |
| N9 | C28 | 1.333187 |
| N10 | C26 | 1.346458 |
| N10 | C30 | 1.317534 |
| N11 | C28 | 1.338670 |
| N11 | H53 | 1.007386 |
| N11 | H52 | 1.006242 |
| N12 | C28 | 1.322621 |
| N12 | H51 | 1.040842 |
| N12 | H54 | 1.008389 |
| N13 | C30 | 1.332485 |
| N13 | H55 | 1.006665 |
| N13 | H56 | 1.005414 |
| C14 | C15 | 1.539860 |
| C14 | C19 | 1.501952 |
| C14 | H31 | 1.093532 |
| C15 | C24 | 1.536546 |
| C15 | H32 | 1.099634 |
| C16 | C18 | 1.534971 |
| C16 | C20 | 1.526519 |
| C16 | H33 | 1.099771 |
| C17 | C21 | 1.497387 |
| C17 | H34 | 1.094864 |
| C18 | C22 | 1.512038 |
| C18 | H35 | 1.094593 |
| C18 | H36 | 1.091006 |
| C19 | C21 | 1.325388 |
| C19 | H37 | 1.084424 |
| C20 | C23 | 1.523985 |
| C20 | H39 | 1.094438 |
| C20 | H38 | 1.091015 |
| C21 | H41 | 1.083774 |
| C23 | H42 | 1.090846 |
| C23 | H43 | 1.089989 |
| C25 | C29 | 1.346772 |
| C25 | H46 | 1.081039 |
| C27 | H47 | 1.092216 |
| C27 | H49 | 1.090523 |
| C27 | H48 | 1.086000 |
| C29 | C30 | 1.428658 |
| C29 | H50 | 1.079792 |
Solvation input
| CPCM Dielectric | -0.12230707Eh |
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 | -1477.90116961 | Eh |
| Nuclear Repulsion | 3044.65819070 | Eh |
| Electronic Energy | -4522.55936030 | Eh |
| One Electron Energy | -8074.11405060 | Eh |
| Two Electron Energy | 3551.55469030 | Eh |
| Potential Energy | -2949.49326391 | Eh |
| Kinetic Energy | 1471.59209430 | Eh |
| Virial Ratio | 2.00428724 | |
| Dispersion correction | -0.031262566 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.64406 | 32.50983 | -5.13424 |
| y | 13.95108 | -9.35424 | 4.59683 |
| z | 0.93871 | -0.52988 | 0.40882 |
| μ [Debye] | 17.54732 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.90116961 | Eh |
| CPCM Dielectric | -0.12230707 | Eh |
| Nuclear Repulsion | 3044.6581907 | Eh |
| Dispersion correction | -0.031262566 | Eh |
Report data
This HTML file
