GENERAL INFO
| Title: | streptomycin_CONF338_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/446500 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H40N7O12 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C21 | 1.416731 |
| O1 | C23 | 1.396056 |
| O2 | C23 | 1.404987 |
| O2 | C27 | 1.425320 |
| O3 | C20 | 1.398518 |
| O3 | C30 | 1.401051 |
| O4 | C30 | 1.401762 |
| O4 | C34 | 1.419531 |
| O5 | C22 | 1.399044 |
| O5 | H59 | 0.965082 |
| O6 | C25 | 1.412104 |
| O6 | H60 | 0.965578 |
| O7 | H62 | 0.968891 |
| O7 | C26 | 1.408092 |
| O8 | H63 | 0.963944 |
| O8 | C28 | 1.409736 |
| O9 | H66 | 0.966558 |
| O9 | C32 | 1.410867 |
| O10 | H67 | 0.963028 |
| O10 | C33 | 1.416298 |
| O11 | C36 | 1.205744 |
| O12 | H71 | 0.967621 |
| O12 | C37 | 1.414138 |
| N13 | H80 | 1.011666 |
| N13 | C24 | 1.450925 |
| N13 | C38 | 1.329845 |
| N14 | C29 | 1.436861 |
| N14 | C40 | 1.288506 |
| N15 | H61 | 1.013506 |
| N15 | C31 | 1.448968 |
| N15 | C39 | 1.453338 |
| N16 | H72 | 1.008442 |
| N16 | H73 | 1.007077 |
| N16 | C38 | 1.332971 |
| N17 | H75 | 1.007680 |
| N17 | C38 | 1.323498 |
| N17 | H74 | 1.018621 |
| N18 | H77 | 1.008131 |
| N18 | H76 | 1.006128 |
| N18 | C40 | 1.367404 |
| N19 | H78 | 1.008163 |
| N19 | H79 | 1.006919 |
| N19 | C40 | 1.368049 |
| C20 | H41 | 1.095154 |
| C20 | C22 | 1.555218 |
| C20 | C23 | 1.542408 |
| C21 | C24 | 1.531563 |
| C21 | C25 | 1.535887 |
| C21 | H42 | 1.100227 |
| C22 | C27 | 1.542152 |
| C22 | C36 | 1.509314 |
| C23 | H43 | 1.094290 |
| C24 | H44 | 1.094906 |
| C24 | C26 | 1.524239 |
| C25 | H45 | 1.099297 |
| C25 | C28 | 1.528013 |
| C26 | H46 | 1.100941 |
| C26 | C29 | 1.527221 |
| C27 | C35 | 1.505934 |
| C27 | H47 | 1.097155 |
| C28 | H48 | 1.101331 |
| C28 | C29 | 1.521479 |
| C29 | H49 | 1.102722 |
| C30 | H50 | 1.096283 |
| C30 | C31 | 1.529803 |
| C31 | C32 | 1.528980 |
| C31 | H51 | 1.095864 |
| C32 | H52 | 1.100422 |
| C32 | C33 | 1.519067 |
| C33 | H53 | 1.099701 |
| C33 | C34 | 1.528863 |
| C34 | H54 | 1.099772 |
| C34 | C37 | 1.525436 |
| C35 | H57 | 1.090357 |
| C35 | H56 | 1.089161 |
| C35 | H55 | 1.089789 |
| C36 | H58 | 1.102759 |
| C37 | H65 | 1.097147 |
| C37 | H64 | 1.092018 |
| C39 | H68 | 1.090312 |
| C39 | H70 | 1.094848 |
| C39 | H69 | 1.089309 |
Solvation input
| CPCM Dielectric | -0.16649101Eh |
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 | -2110.49739807 | Eh |
| Nuclear Repulsion | 5474.81348161 | Eh |
| Electronic Energy | -7585.31087968 | Eh |
| One Electron Energy | -13758.59552072 | Eh |
| Two Electron Energy | 6173.28464104 | Eh |
| Potential Energy | -4211.88699752 | Eh |
| Kinetic Energy | 2101.38959945 | Eh |
| Virial Ratio | 2.00433418 |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 1 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.23428 | 7.38895 | 3.15467 |
| y | 1.30418 | -0.31344 | 0.99074 |
| z | -1.81444 | 3.36562 | 1.55118 |
| μ [Debye] | 9.28353 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2110.49739807 | Eh |
| Dispersion correction | -0.05288415 | Eh |
| Final Single Point Energy | -2110.55028222 | Eh |
| CPCM Dielectric | -0.16649101 | Eh |
| Nuclear Repulsion | 5474.81348161 | Eh |
Report data
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