GENERAL INFO
| Title: | blasticidin-S_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271190 |
| 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 | 1.412112 |
| O1 | C17 | 1.397477 |
| O2 | C22 | 1.223893 |
| O3 | C24 | 1.259813 |
| O4 | C24 | 1.234335 |
| O5 | C26 | 1.225666 |
| N6 | C14 | 1.441366 |
| N6 | C22 | 1.351130 |
| N6 | H40 | 1.010049 |
| N7 | C17 | 1.462635 |
| N7 | C26 | 1.402569 |
| N7 | C25 | 1.354642 |
| N8 | C16 | 1.455435 |
| N8 | H44 | 1.013187 |
| N8 | H45 | 1.012519 |
| N9 | C23 | 1.461266 |
| N9 | C27 | 1.454115 |
| N9 | C28 | 1.335530 |
| N10 | C26 | 1.346738 |
| N10 | C30 | 1.317435 |
| N11 | C28 | 1.337079 |
| N11 | H53 | 1.007279 |
| N11 | H52 | 1.005021 |
| N12 | C28 | 1.322262 |
| N12 | H51 | 1.040260 |
| N12 | H54 | 1.008379 |
| N13 | C30 | 1.332612 |
| N13 | H55 | 1.006629 |
| N13 | H56 | 1.005537 |
| C14 | C15 | 1.539685 |
| C14 | C19 | 1.499931 |
| C14 | H31 | 1.093668 |
| C15 | C24 | 1.535347 |
| C15 | H32 | 1.099361 |
| C16 | C18 | 1.534368 |
| C16 | C20 | 1.529680 |
| C16 | H33 | 1.095786 |
| C17 | C21 | 1.498250 |
| C17 | H34 | 1.094531 |
| C18 | C22 | 1.513307 |
| C18 | H36 | 1.095864 |
| C18 | H35 | 1.094495 |
| C19 | C21 | 1.325795 |
| C19 | H37 | 1.084432 |
| C20 | C23 | 1.523971 |
| C20 | H39 | 1.093502 |
| C20 | H38 | 1.091621 |
| C21 | H41 | 1.083751 |
| C23 | H42 | 1.090969 |
| C23 | H43 | 1.087793 |
| C25 | C29 | 1.346737 |
| C25 | H46 | 1.080693 |
| C27 | H49 | 1.091810 |
| C27 | H47 | 1.091184 |
| C27 | H48 | 1.085772 |
| C29 | C30 | 1.428298 |
| C29 | H50 | 1.079820 |
Solvation input
| CPCM Dielectric | -0.11867128Eh |
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 | -1477.89845702 | Eh |
| Nuclear Repulsion | 3048.11205820 | Eh |
| Electronic Energy | -4526.01051522 | Eh |
| One Electron Energy | -8081.37111271 | Eh |
| Two Electron Energy | 3555.36059749 | Eh |
| Potential Energy | -2949.49243951 | Eh |
| Kinetic Energy | 1471.59398248 | Eh |
| Virial Ratio | 2.00428411 | |
| Dispersion correction | -0.031291543 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -39.10981 | 33.33107 | -5.77873 |
| y | 13.36017 | -9.77216 | 3.58801 |
| z | 3.35469 | -2.69884 | 0.65585 |
| μ [Debye] | 17.36956 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1477.89845702 | Eh |
| CPCM Dielectric | -0.11867128 | Eh |
| Nuclear Repulsion | 3048.1120582 | Eh |
| Dispersion correction | -0.031291543 | Eh |
Report data
This HTML file
