GENERAL INFO
| Title: | streptomycin_CONF272_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396019 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H39N7O12 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C21 | 1.418518 |
| O1 | C23 | 1.382342 |
| O2 | C23 | 1.409336 |
| O2 | C27 | 1.418573 |
| O3 | C30 | 1.391621 |
| O3 | C20 | 1.392213 |
| O4 | C34 | 1.414057 |
| O4 | C30 | 1.391652 |
| O5 | H59 | 0.981270 |
| O5 | C22 | 1.388836 |
| O6 | H60 | 0.962886 |
| O6 | C25 | 1.405903 |
| O7 | H62 | 0.969442 |
| O7 | C26 | 1.404307 |
| O8 | C28 | 1.410528 |
| O8 | H63 | 0.962672 |
| O9 | C32 | 1.406425 |
| O9 | H66 | 0.961625 |
| O10 | H67 | 0.970053 |
| O10 | C33 | 1.411373 |
| O11 | C36 | 1.200772 |
| O12 | H71 | 0.978473 |
| O12 | C37 | 1.409092 |
| N13 | C38 | 1.267501 |
| N13 | C24 | 1.438638 |
| N14 | C29 | 1.438886 |
| N14 | C40 | 1.279957 |
| N15 | H61 | 1.012346 |
| N15 | C39 | 1.453562 |
| N15 | C31 | 1.457466 |
| N16 | C38 | 1.404831 |
| N16 | H72 | 1.011963 |
| N16 | H73 | 1.013636 |
| N17 | C38 | 1.378988 |
| N17 | H74 | 1.007521 |
| N17 | H75 | 1.012039 |
| N18 | C40 | 1.364134 |
| N18 | H76 | 1.008136 |
| N18 | H77 | 1.003574 |
| N19 | H79 | 1.006667 |
| N19 | H78 | 1.006860 |
| N19 | C40 | 1.380061 |
| C20 | C23 | 1.527465 |
| C20 | C22 | 1.537646 |
| C20 | H41 | 1.098199 |
| C21 | H42 | 1.098464 |
| C21 | C25 | 1.522139 |
| C21 | C24 | 1.531981 |
| C22 | C36 | 1.518998 |
| C22 | C27 | 1.544016 |
| C23 | H43 | 1.095760 |
| C24 | C26 | 1.526677 |
| C24 | H44 | 1.103487 |
| C25 | H45 | 1.103359 |
| C25 | C28 | 1.522808 |
| C26 | H46 | 1.101900 |
| C26 | C29 | 1.536184 |
| C27 | C35 | 1.510695 |
| C27 | H47 | 1.099408 |
| C28 | H48 | 1.101119 |
| C28 | C29 | 1.522718 |
| C29 | H49 | 1.104642 |
| C30 | C31 | 1.533886 |
| C30 | H50 | 1.095973 |
| C31 | C32 | 1.523813 |
| C31 | H51 | 1.101082 |
| C32 | H52 | 1.101378 |
| C32 | C33 | 1.523659 |
| C33 | H53 | 1.102764 |
| C33 | C34 | 1.532121 |
| C34 | H54 | 1.097937 |
| C34 | C37 | 1.524741 |
| C35 | H56 | 1.089752 |
| C35 | H57 | 1.087501 |
| C35 | H55 | 1.090941 |
| C36 | H58 | 1.109404 |
| C37 | H64 | 1.096932 |
| C37 | H65 | 1.093118 |
| C39 | H70 | 1.096076 |
| C39 | H69 | 1.090286 |
| C39 | H68 | 1.089358 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.94625507 | Eh |
| Nuclear Repulsion | 5543.88700747 | Eh |
| Electronic Energy | -7653.83326254 | Eh |
| One Electron Energy | -13929.46720124 | Eh |
| Two Electron Energy | 6275.63393870 | Eh |
| Potential Energy | -4211.21216742 | Eh |
| Kinetic Energy | 2101.26591236 | Eh |
| Virial Ratio | 2.00413101 | |
| Dispersion correction | -0.056105586 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.87513 | 5.81550 | 0.94037 |
| y | 2.50177 | -2.42227 | 0.07950 |
| z | 0.28729 | -0.25367 | 0.03362 |
| μ [Debye] | 2.40028 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.94625507 | Eh |
| Final Single Point Energy | -2110.00236065 | |
| Nuclear Repulsion | 5543.88700747 | Eh |
| Dispersion correction | -0.056105586 | Eh |
Report data
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