GENERAL INFO
| Title: | streptomycin_CONF338_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452226 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C21H40N7O12 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C23 | 1.393717 |
| O1 | C21 | 1.416154 |
| O2 | C23 | 1.403381 |
| O2 | C27 | 1.425073 |
| O3 | C20 | 1.397470 |
| O3 | C30 | 1.400112 |
| O4 | C30 | 1.399104 |
| O4 | C34 | 1.417493 |
| O5 | C22 | 1.395370 |
| O5 | H59 | 0.964607 |
| O6 | C25 | 1.409308 |
| O6 | H60 | 0.965513 |
| O7 | H62 | 0.969691 |
| O7 | C26 | 1.404349 |
| O8 | H63 | 0.964246 |
| O8 | C28 | 1.406463 |
| O9 | H66 | 0.967747 |
| O9 | C32 | 1.406173 |
| O10 | H67 | 0.963146 |
| O10 | C33 | 1.414634 |
| O11 | C36 | 1.203658 |
| O12 | H71 | 0.967714 |
| O12 | C37 | 1.412923 |
| N13 | H80 | 1.011072 |
| N13 | C24 | 1.452331 |
| N13 | C38 | 1.329876 |
| N14 | C29 | 1.436148 |
| N14 | C40 | 1.288131 |
| N15 | H61 | 1.012954 |
| N15 | C31 | 1.445442 |
| N15 | C39 | 1.450534 |
| N16 | H72 | 1.008224 |
| N16 | H73 | 1.008768 |
| N16 | C38 | 1.333757 |
| N17 | H75 | 1.007792 |
| N17 | C38 | 1.322264 |
| N17 | H74 | 1.021307 |
| N18 | H77 | 1.008075 |
| N18 | H76 | 1.006864 |
| N18 | C40 | 1.366596 |
| N19 | H78 | 1.007540 |
| N19 | H79 | 1.006715 |
| N19 | C40 | 1.366097 |
| C20 | C23 | 1.542553 |
| C20 | H41 | 1.095606 |
| C20 | C22 | 1.555648 |
| C21 | C24 | 1.531274 |
| C21 | C25 | 1.535999 |
| C21 | H42 | 1.100878 |
| C22 | C27 | 1.542357 |
| C22 | C36 | 1.510599 |
| C23 | H43 | 1.095061 |
| C24 | H44 | 1.095467 |
| C24 | C26 | 1.523280 |
| C25 | H45 | 1.099866 |
| C25 | C28 | 1.529725 |
| C26 | H46 | 1.101581 |
| C26 | C29 | 1.529564 |
| C27 | C35 | 1.506224 |
| C27 | H47 | 1.097570 |
| C28 | H48 | 1.101865 |
| C28 | C29 | 1.522937 |
| C29 | H49 | 1.104385 |
| C30 | H50 | 1.096748 |
| C30 | C31 | 1.530408 |
| C31 | C32 | 1.530465 |
| C31 | H51 | 1.096543 |
| C32 | H52 | 1.101509 |
| C32 | C33 | 1.519142 |
| C33 | H53 | 1.100406 |
| C33 | C34 | 1.528711 |
| C34 | H54 | 1.100091 |
| C34 | C37 | 1.525333 |
| C35 | H57 | 1.090648 |
| C35 | H56 | 1.089478 |
| C35 | H55 | 1.090258 |
| C36 | H58 | 1.104019 |
| C37 | H65 | 1.097303 |
| C37 | H64 | 1.092597 |
| C39 | H68 | 1.090972 |
| C39 | H70 | 1.095993 |
| C39 | H69 | 1.090017 |
Solvation input
| CPCM Dielectric | -0.13776068Eh |
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 | -2110.49096897 | Eh |
| Nuclear Repulsion | 5476.36863174 | Eh |
| Electronic Energy | -7586.85960071 | Eh |
| One Electron Energy | -13762.08758356 | Eh |
| Two Electron Energy | 6175.22798285 | Eh |
| Potential Energy | -4211.92203301 | Eh |
| Kinetic Energy | 2101.43106404 | Eh |
| Virial Ratio | 2.00431130 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.24297 | 7.33411 | 3.09114 |
| y | 0.83143 | -0.18817 | 0.64326 |
| z | -2.28597 | 3.61423 | 1.32826 |
| μ [Debye] | 8.70662 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.49096897 | Eh |
| Dispersion correction | -0.0527726 | Eh |
| Final Single Point Energy | -2110.54374157 | Eh |
| CPCM Dielectric | -0.13776068 | Eh |
| Nuclear Repulsion | 5476.36863174 | Eh |
Report data
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