GENERAL INFO
| Title: | streptomycin_CONF350_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/271065 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H39N7O12 |
| Calculation type: | Single point |
| Method: |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C21 | 1.419740 |
| O1 | C23 | 1.391432 |
| O2 | C27 | 1.421794 |
| O2 | C23 | 1.404719 |
| O3 | C20 | 1.401670 |
| O3 | C30 | 1.395557 |
| O4 | C34 | 1.423562 |
| O4 | C30 | 1.397873 |
| O5 | C22 | 1.385653 |
| O5 | H59 | 0.968704 |
| O6 | C25 | 1.409871 |
| O6 | H60 | 0.963526 |
| O7 | C26 | 1.407042 |
| O7 | H62 | 0.968121 |
| O8 | C28 | 1.409266 |
| O8 | H63 | 0.963216 |
| O9 | C32 | 1.408188 |
| O9 | H66 | 0.967312 |
| O10 | C33 | 1.408184 |
| O10 | H67 | 0.962888 |
| O11 | C36 | 1.206221 |
| O12 | C37 | 1.403280 |
| O12 | H71 | 0.986700 |
| N13 | C24 | 1.440416 |
| N13 | C38 | 1.289810 |
| N14 | C29 | 1.438388 |
| N14 | C40 | 1.285262 |
| N15 | C39 | 1.450315 |
| N15 | C31 | 1.446326 |
| N15 | H61 | 1.013726 |
| N16 | C38 | 1.367996 |
| N16 | H72 | 1.008030 |
| N16 | H73 | 1.007336 |
| N17 | C38 | 1.364460 |
| N17 | H74 | 1.009452 |
| N17 | H75 | 1.007486 |
| N18 | C40 | 1.368848 |
| N18 | H77 | 1.008227 |
| N18 | H76 | 1.006691 |
| N19 | C40 | 1.370884 |
| N19 | H78 | 1.008194 |
| N19 | H79 | 1.007527 |
| C20 | C22 | 1.549063 |
| C20 | C23 | 1.530453 |
| C20 | H41 | 1.096475 |
| C21 | C24 | 1.531355 |
| C21 | C25 | 1.525322 |
| C21 | H42 | 1.098431 |
| C22 | C27 | 1.557095 |
| C22 | C36 | 1.514880 |
| C23 | H43 | 1.092234 |
| C24 | C26 | 1.526393 |
| C24 | H44 | 1.101991 |
| C25 | C28 | 1.525446 |
| C25 | H45 | 1.101529 |
| C26 | C29 | 1.533047 |
| C26 | H46 | 1.102710 |
| C27 | C35 | 1.514604 |
| C27 | H47 | 1.097211 |
| C28 | C29 | 1.525970 |
| C28 | H48 | 1.101458 |
| C29 | H49 | 1.103918 |
| C30 | C31 | 1.530636 |
| C30 | H50 | 1.096578 |
| C31 | C32 | 1.527146 |
| C31 | H51 | 1.097086 |
| C32 | C33 | 1.523470 |
| C32 | H52 | 1.103071 |
| C33 | C34 | 1.526628 |
| C33 | H53 | 1.101557 |
| C34 | C37 | 1.520968 |
| C34 | H54 | 1.099154 |
| C35 | H57 | 1.091051 |
| C35 | H55 | 1.090185 |
| C35 | H56 | 1.089664 |
| C36 | H58 | 1.099093 |
| C37 | H64 | 1.100293 |
| C37 | H65 | 1.091544 |
| C39 | H70 | 1.096690 |
| C39 | H68 | 1.091216 |
| C39 | H69 | 1.090169 |
Solvation input
| CPCM Dielectric | -0.09305165Eh |
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 | -2110.01437815 | Eh |
| Nuclear Repulsion | 5541.31062911 | Eh |
| Electronic Energy | -7651.32500727 | Eh |
| One Electron Energy | -13926.40091512 | Eh |
| Two Electron Energy | 6275.07590785 | Eh |
| Potential Energy | -4211.05642995 | Eh |
| Kinetic Energy | 2101.04205180 | Eh |
| Virial Ratio | 2.00427042 | |
| Dispersion correction | -0.055786816 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.28476 | 6.16014 | 0.87538 |
| y | 2.22093 | -5.23704 | -3.01611 |
| z | -5.87781 | 3.48467 | -2.39314 |
| μ [Debye] | 10.03619 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.01437815 | Eh |
| CPCM Dielectric | -0.09305165 | Eh |
| Nuclear Repulsion | 5541.31062911 | Eh |
| Dispersion correction | -0.055786816 | Eh |
Report data
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