GENERAL INFO
| Title: | streptomycin_CONF323_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452229 |
| 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 | 1.395315 |
| O1 | C21 | 1.417114 |
| O2 | C23 | 1.404966 |
| O2 | C27 | 1.425203 |
| O3 | C20 | 1.398119 |
| O3 | C30 | 1.400948 |
| O4 | C30 | 1.401443 |
| O4 | C34 | 1.419367 |
| O5 | C22 | 1.398810 |
| O5 | H59 | 0.965122 |
| O6 | C25 | 1.411683 |
| O6 | H60 | 0.966271 |
| O7 | C26 | 1.407911 |
| O7 | H62 | 0.968693 |
| O8 | H63 | 0.964001 |
| O8 | C28 | 1.409832 |
| O9 | H66 | 0.966723 |
| O9 | C32 | 1.410776 |
| O10 | H67 | 0.962977 |
| O10 | C33 | 1.416381 |
| O11 | C36 | 1.205577 |
| O12 | H71 | 0.966785 |
| O12 | C37 | 1.413932 |
| N13 | H80 | 1.011870 |
| N13 | C24 | 1.450375 |
| N13 | C38 | 1.330066 |
| N14 | C29 | 1.437218 |
| N14 | C40 | 1.288770 |
| N15 | H61 | 1.013543 |
| N15 | C31 | 1.448835 |
| N15 | C39 | 1.453264 |
| N16 | H73 | 1.006903 |
| N16 | H72 | 1.008573 |
| N16 | C38 | 1.332543 |
| N17 | H75 | 1.007647 |
| N17 | C38 | 1.323587 |
| N17 | H74 | 1.018498 |
| N18 | H77 | 1.007763 |
| N18 | H76 | 1.005707 |
| N18 | C40 | 1.366281 |
| N19 | H78 | 1.008390 |
| N19 | H79 | 1.006826 |
| N19 | C40 | 1.369261 |
| C20 | C23 | 1.542599 |
| C20 | H41 | 1.095002 |
| C20 | C22 | 1.556965 |
| C21 | C24 | 1.531235 |
| C21 | C25 | 1.535851 |
| C21 | H42 | 1.100277 |
| C22 | C27 | 1.542598 |
| C22 | C36 | 1.509811 |
| C23 | H43 | 1.094400 |
| C24 | H44 | 1.094779 |
| C24 | C26 | 1.524351 |
| C25 | H45 | 1.099510 |
| C25 | C28 | 1.527703 |
| C26 | C29 | 1.527209 |
| C26 | H46 | 1.101063 |
| C27 | C35 | 1.505925 |
| C27 | H47 | 1.097104 |
| C28 | C29 | 1.521550 |
| C28 | H48 | 1.101312 |
| C29 | H49 | 1.102495 |
| C30 | H50 | 1.096177 |
| C30 | C31 | 1.528906 |
| C31 | H51 | 1.095888 |
| C31 | C32 | 1.528666 |
| C32 | H52 | 1.100425 |
| C32 | C33 | 1.519681 |
| C33 | H53 | 1.099658 |
| C33 | C34 | 1.529303 |
| C34 | C37 | 1.526177 |
| C34 | H54 | 1.099882 |
| C35 | H56 | 1.089263 |
| C35 | H57 | 1.090354 |
| C35 | H55 | 1.089739 |
| C36 | H58 | 1.102812 |
| C37 | H65 | 1.097259 |
| C37 | H64 | 1.092082 |
| C39 | H70 | 1.094918 |
| C39 | H68 | 1.090293 |
| C39 | H69 | 1.089264 |
Solvation input
| CPCM Dielectric | -0.16520587Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2110.49742811 | Eh |
| Nuclear Repulsion | 5475.27410475 | Eh |
| Electronic Energy | -7585.77153286 | Eh |
| One Electron Energy | -13759.59840147 | Eh |
| Two Electron Energy | 6173.82686861 | Eh |
| Potential Energy | -4211.89115603 | Eh |
| Kinetic Energy | 2101.39372792 | Eh |
| Virial Ratio | 2.00433222 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.62481 | 7.47526 | 2.85045 |
| y | 1.07104 | -0.37531 | 0.69573 |
| z | -2.17598 | 3.17532 | 0.99934 |
| μ [Debye] | 7.87867 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.49742811 | Eh |
| Dispersion correction | -0.05297928 | Eh |
| Final Single Point Energy | -2110.55040739 | Eh |
| CPCM Dielectric | -0.16520587 | Eh |
| Nuclear Repulsion | 5475.27410475 | Eh |
Report data
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