GENERAL INFO
| Title: | streptomycin_CONF348_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/396018 |
| 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 | 1.417893 |
| O1 | C23 | 1.383153 |
| O2 | C23 | 1.408550 |
| O2 | C27 | 1.418424 |
| O3 | C30 | 1.391392 |
| O3 | C20 | 1.392467 |
| O4 | C34 | 1.414168 |
| O4 | C30 | 1.391730 |
| O5 | H59 | 0.981371 |
| O5 | C22 | 1.388637 |
| O6 | H60 | 0.962770 |
| O6 | C25 | 1.405591 |
| O7 | H62 | 0.969316 |
| O7 | C26 | 1.404444 |
| O8 | C28 | 1.410458 |
| O8 | H63 | 0.962676 |
| O9 | C32 | 1.406356 |
| O9 | H66 | 0.961623 |
| O10 | H67 | 0.970184 |
| O10 | C33 | 1.411470 |
| O11 | C36 | 1.200492 |
| O12 | H71 | 0.978482 |
| O12 | C37 | 1.409546 |
| N13 | C38 | 1.267554 |
| N13 | C24 | 1.438279 |
| N14 | C40 | 1.279897 |
| N14 | C29 | 1.438961 |
| N15 | H61 | 1.012413 |
| N15 | C39 | 1.453560 |
| N15 | C31 | 1.457406 |
| N16 | C38 | 1.404863 |
| N16 | H72 | 1.011925 |
| N16 | H73 | 1.013631 |
| N17 | C38 | 1.378780 |
| N17 | H74 | 1.007494 |
| N17 | H75 | 1.012084 |
| N18 | C40 | 1.363987 |
| N18 | H76 | 1.008082 |
| N18 | H77 | 1.003545 |
| N19 | H79 | 1.006579 |
| N19 | C40 | 1.380244 |
| N19 | H78 | 1.006841 |
| C20 | C23 | 1.527068 |
| C20 | C22 | 1.538232 |
| C20 | H41 | 1.098231 |
| C21 | H42 | 1.098517 |
| C21 | C25 | 1.522232 |
| C21 | C24 | 1.531893 |
| C22 | C36 | 1.519252 |
| C22 | C27 | 1.544266 |
| C23 | H43 | 1.095762 |
| C24 | C26 | 1.527002 |
| C24 | H44 | 1.103495 |
| C25 | H45 | 1.103524 |
| C25 | C28 | 1.523186 |
| C26 | H46 | 1.101938 |
| C26 | C29 | 1.536328 |
| C27 | C35 | 1.510849 |
| C27 | H47 | 1.099290 |
| C28 | H48 | 1.101139 |
| C28 | C29 | 1.522787 |
| C29 | H49 | 1.104630 |
| C30 | C31 | 1.534435 |
| C30 | H50 | 1.096055 |
| C31 | C32 | 1.523782 |
| C31 | H51 | 1.101019 |
| C32 | H52 | 1.101558 |
| C32 | C33 | 1.523600 |
| C33 | H53 | 1.102712 |
| C33 | C34 | 1.532084 |
| C34 | H54 | 1.097729 |
| C34 | C37 | 1.524711 |
| C35 | H57 | 1.089736 |
| C35 | H55 | 1.087604 |
| C35 | H56 | 1.091061 |
| C36 | H58 | 1.109314 |
| C37 | H64 | 1.096871 |
| C37 | H65 | 1.093054 |
| C39 | H69 | 1.096069 |
| C39 | H68 | 1.090406 |
| C39 | H70 | 1.089417 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2109.94624665 | Eh |
| Nuclear Repulsion | 5544.95494734 | Eh |
| Electronic Energy | -7654.90119399 | Eh |
| One Electron Energy | -13931.58822304 | Eh |
| Two Electron Energy | 6276.68702905 | Eh |
| Potential Energy | -4211.21083407 | Eh |
| Kinetic Energy | 2101.26458742 | Eh |
| Virial Ratio | 2.00413164 | |
| Dispersion correction | -0.056150326 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.84103 | 5.79433 | 0.95330 |
| y | 2.65124 | -2.53154 | 0.11970 |
| z | 0.55324 | -0.49725 | 0.05599 |
| μ [Debye] | 2.44627 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2109.94624665 | Eh |
| Final Single Point Energy | -2110.00239697 | |
| Nuclear Repulsion | 5544.95494734 | Eh |
| Dispersion correction | -0.056150326 | Eh |
Report data
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